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1. Hydrogen Production at a NiO Photocathode Based on a Ruthenium Dye-Cobalt Diimine Dioxime Catalyst Assembly: Insights from Advanced Spectroscopy and Post-operando Characterization

Author: Didier Gasparutto, Benjamin Dietzek, Alexander Schwab, Murielle Chavarot-Kerlidou, Stephan Kupfer, Didier Léonard, Christine Saint-Pierre, Sebastian Bold, Nicolas Queyriaux, Jakob Bruhnke, Carolin Müller, Emmanouil Giannoudis, Vincent Artero, Dmitry Aldakov, Corinne Gablin, Solar fuels, hydrogen and catalysis (SolHyCat), Laboratoire de Chimie et Biologie des Métaux (LCBM - UMR 5249), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA), Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller-Universität = Friedrich Schiller University Jena [Jena, Germany], Department Functional Interfaces, Leibniz Institute of Photonic Technology Jena (IPHT), Center for Energy and Environmental Chemistry (CEEC Jena), Institut des Sciences Analytiques (ISA), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Synthèse, Structure et Propriétés de Matériaux Fonctionnels (STEP ), SYstèmes Moléculaires et nanoMatériaux pour l’Energie et la Santé (SYMMES), Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Leibniz Institute of Photonic Technology Jena, Department Functional Interfaces, Albert-Einstein-Straße 9, 07745 Jena, Germany, Institute of Physical Chemistry and Center for Energy and Environmental Chemistry Jena, (CEEC- Jena), Surfaces, Centre National de la Recherche Scientifique (CNRS)-Université de Lyon-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Université de Lyon-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon, Institute for Physical Chemistry and Center for Energy and Environmental Chemistry, This work was supported by the European Commission's Seventh Framework Program (FP7/2007-2013) under grant agreement no. 306398 (FP7-IDEAS-ERC, Project PhotocatH2ode), the Deutsche Forschungsgemeinschaft (German Science Foundation, PHOTOACC project, grant no. KU 3933/2-1), and the French National Research Agency in the framework of the 'Investissements d'avenir' program (ANR15-IDEX-02, Labex ARCANE and CBH-EURGS, ANR-17EURE-0003) and the Franco-German University., ANR-11-LABX-0003,ARCANE,Grenoble, une chimie bio-motivée(2011), European Project: 306398,EC:FP7:ERC,ERC-2012-StG_20111012,PHOTOCATH2ODE(2012), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)
Subjects: dye-sensitized, Materials science, Hydrogen, solar fuels, Photoelectrochemistry, chemistry.chemical_element, 02 engineering and technology, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, 010402 general chemistry, Photochemistry, 7. Clean energy, 01 natural sciences, Catalysis, Artificial photosynthesis, photoelectrochemistry, cobalt catalyst, General Materials Science, Hydrogen production, [CHIM.MATE]Chemical Sciences/Material chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, 021001 nanoscience & nanotechnology, Solar fuel, 0104 chemical sciences, Ruthenium, chemistry, 13. Climate action, hydrogen, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Water splitting, 0210 nano-technology, [CHIM.OTHE]Chemical Sciences/Other
Abstract: International audience; The production of hydrogen by efficient, low-cost, and integrated photoelectrochemical water splitting processes represents an important target for the ecological transition. This challenge can be addressed thanks to bioinspired chemistry and artificial photosynthesis approaches by designing dye-sensitized photocathodes for hydrogen production, incorporating bioinspired first-row transition metal-based catalysts. The present work r describes the preparation and photoelectrochemical characterization of a NiO photocathode sensitized with a phosphonate-derivatized ruthenium tris-diimine photosensitizer covalently linked to a cobalt diimine dioxime hydrogen-evolving catalyst. Under simulated AM 1.5G irradiation, hydrogen is produced with photocurrent densities reaching 84 +/- 7 mu A.cm(-2), which is among the highest values reported so far for dye-sensitized photocathodes with surface-immobilized catalysts. Thanks to the unique combination of advanced spectroscopy and surface characterization techniques, the fast desorption of the dyad from the NiO electrode and the low yield of electron transfer to the catalyst, resulting in the Co demetallation from the diimine dioxime framework, were identified as the main barriers limiting the performances and the stability of the system. This work therefore paves the way for a more rational design of molecular photocathodes for solar fuel production and represents a further step toward the development of sustainable processes for the production of hydrogen from sunlight and water.
Published: 2021
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2. Roadmap on dynamics of molecules and clusters in the gas phase

Author: Claire Romanzin, Alicja Domaracka, S. D. Tošić, Michael Gatchell, Jaroslav Kočišek, Simon Albertini, Mattea Carmen Castrovilli, Steen Brøndsted Nielsen, Ewa Erdmann, Janina Kopyra, Sylvain Maclot, Daniela Ascenzi, Amanda L. Steber, Klavs Hansen, Marta Łabuda, Christophe Jouvet, Lars H. Andersen, Dariusz G. Piekarski, Manuel Alcamí, Alicia Palacios, Sergio Díaz-Tendero, Henrik Cederquist, Elisabeth Gruber, Lorenzo Avaldi, Paola Bolognesi, Per Johnsson, Yoni Toker, Shirin Faraji, Oded Heber, Annemieke Petrignani, Christina Kjær, A. Candian, Aleksandar R. Milosavljević, Jennifer A. Noble, Paulo Limão-Vieira, Patrick Rousseau, Henning T. Schmidt, Eduardo Carrascosa, Juraj Fedor, Denis S. Tikhonov, Thomas Schlathölter, James N. Bull, Sadia Bari, Henning Zettergren, Department of Physics [Stockholm], Stockholm University, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Zernike Institute for Advanced Materials, University of Groningen [Groningen], Istituto di Struttura della Materia (CNR-ISM), National Research Council of Italy | Consiglio Nazionale delle Ricerche (CNR), Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid (Spain), Department of Theoretical Physics and Quantum Information (DTPQI), ‎ Gdansk University of technology, Institute of Physics [Belgrade], University of Belgrade [Belgrade], Department of Physics (Göthenburg), University of Gothenburg (GU), Department of Physics, Mathematical Physics [Lund], Lund University [Lund], Deutsches Elektronen-Synchrotron [Hamburg] (DESY), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Departamento de Química, Modulo 13, Universidad Autónoma de Madrid, Universidad Autónoma de Madrid (UAM), Institute of Physical Chemistry [Warsaw], Polish Academy of Sciences, Department III, Normandie Université (NU), Department of Physics (DPUT), University of Trento [Trento], Institut de Chimie Physique (ICP), Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Siedlce University of Natural Sciences and Humanities, Centro de Física e Investigação Tecnológica [Lisboa] (CEFITEC), Departamento de Fìsica [Lisboa] (DF), Faculdade de Ciências e Tecnologia = School of Science & Technology (FCT NOVA), Universidade Nova de Lisboa = NOVA University Lisbon (NOVA)-Universidade Nova de Lisboa = NOVA University Lisbon (NOVA)-Faculdade de Ciências e Tecnologia = School of Science & Technology (FCT NOVA), Universidade Nova de Lisboa = NOVA University Lisbon (NOVA)-Universidade Nova de Lisboa = NOVA University Lisbon (NOVA), J. Heyrovský Institute of Physical Chemistry of the ASCR, Czech Academy of Sciences [Prague] (CAS), Institut für Ionenphysik und Angewandte Physik - Institute for Ion Physics and Applied Physics [Innsbruck], Leopold Franzens Universität Innsbruck - University of Innsbruck, Department of Physics and Astronomy [Aarhus], Aarhus University [Aarhus], Department of Particle Physics, Weizmann Institute of Science, Ajo, Bar-Ilan University [Israël], Tianjin University of Science and Technology (TUST), Physique des interactions ioniques et moléculaires (PIIM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Ecole Polytechnique Fédérale de Lausanne (EPFL), University of East Anglia [Norwich] (UEA), van ‘t Hoff Institute for Molecular Sciences, Universiteit van Amsterdam (UvA), DF – Departamento de Física, CeFITec – Centro de Física e Investigação Tecnológica, UAM. Departamento de Química, Molecular Processes Modeling Group, Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Caen Normandie (UNICAEN), Consiglio Nazionale delle Ricerche [Roma] (CNR), Universidad Autonoma de Madrid (UAM), School of Chemistry, University of East Anglia, Norwich Research Park, Norwich NR4 7TJ, United Kingdom, Van't Hoff Institute for Molecular Sciences, University of Amsterdam [Amsterdam] (UvA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU), Quantum interactions and structural dynamics, and Theoretical Chemistry
Subjects: ab-initio, Astrochemistry, cold ion spectroscopy, COLD ION SPECTROSCOPY, storage-ring, Clusters in the Gas Phase, Nanotechnology, 02 engineering and technology, Physics, Atomic, Molecular & Chemical, 010402 general chemistry, 01 natural sciences, Gas phase, POLYCYCLIC AROMATIC-HYDROCARBONS, resolved photoelectron-spectroscopy, fragmentation dynamics, Molecule, ddc:530, STORAGE-RING, THERMIONIC EMISSION, AB-INITIO, Physics, polycyclic aromatic-hydrocarbons, Science & Technology, low-energy electrons, LOW-ENERGY ELECTRONS, FRAGMENTATION DYNAMICS, RESOLVED PHOTOELECTRON-SPECTROSCOPY, [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], Optics, SUPERFLUID-HELIUM DROPLETS, MASS-SPECTROMETRY, Química, mass-spectrometry, 021001 nanoscience & nanotechnology, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Dynamics of Molecules, superfluid-helium droplets, Physical Sciences, thermionic emission, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], 0210 nano-technology
Abstract: The European physical journal / D 75(5), 152 (2021). doi:10.1140/epjd/s10053-021-00155-y, This roadmap article highlights recent advances, challenges and future prospects in studies of the dynamics of molecules and clusters in the gas phase. It comprises nineteen contributions by scientists with leading expertise in complementary experimental and theoretical techniques to probe the dynamics on timescales spanning twenty order of magnitudes, from attoseconds to minutes and beyond, and for systems ranging in complexity from the smallest (diatomic) molecules to clusters and nanoparticles. Combining some of these techniques opens up new avenues to unravel hitherto unexplored reaction pathways and mechanisms, and to establish their significance in, e.g. radiotherapy and radiation damage on the nanoscale, astrophysics, astrochemistry and atmospheric science., Published by Springer, Heidelberg
Published: 2021
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3. Mechanochemical Forces as a Synthetic Tool for Zero- and One-Dimensional Titanium Oxide-Based Nano-photocatalysts

Author: Dimitrios A. Giannakoudakis, Juan Carlos Colmenares, Gregory Chatel, Institute of Physical Chemistry Polish Academy of Sciences, Laboratoire de Chimie Moléculaire et Environnement (LCME), Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry]), Institute of Physical Chemistry, Polish Academy of Sciences, and Polska Akademia Nauk = Polish Academy of Sciences (PAN)
Subjects: Solid-state chemistry, Nanotechnology, Review, 02 engineering and technology, 010402 general chemistry, Sonochimie, 01 natural sciences, Catalysis, Nanomaterials, Sonochemistry, chemistry.chemical_compound, Ball milling, Mechanochemistry, Nano, Ultrasound-assisted synthesis, Photocatalyse, [CHIM]Chemical Sciences, Photocatalysis, Synthèse assistée par ultrasons, Titanium, Méchanochimie, General Chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, Photochemical Processes, 021001 nanoscience & nanotechnology, One-dimensional titanium oxide, 0104 chemical sciences, Titanium oxide, chemistry, Titanium dioxide, Nanoparticles, 0210 nano-technology
Abstract: Abstract A new field where the utilization of mechanochemistry can create new opportunities is materials chemistry, and, more interestingly, the synthesis of novel nanomaterials. Ball-milling procedures and ultrasonic techniques can be regarded as the most important mechanochemical synthetic tools, since they can act as attractive alternatives to the conventional methods. It is also feasible for the utilization of mechanochemical forces to act synergistically with the conventional synthesis (as a pre-treatment step, or simultaneously during the synthesis) in order to improve the synthetic process and/or the material’s desired features. The usage of ultrasound irradiation or ball-milling treatment is found to play a crucial role in controlling and enhancing the structural, morphological, optical, and surface chemistry features that are important for heterogeneous photocatalytic practices. The focus of this article is to collect all the available examples in which the utilization of sonochemistry or ball milling had unique effects as a synthesis tool towards zero- or one-dimensional nanostructures of a semiconductor which is assumed as a benchmark in photocatalysis, titanium dioxide. Graphical Abstract
Published: 2020
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4. Electron transfer in a covalent dye–cobalt catalyst assembly – a transient absorption spectroelectrochemistry perspective

Author: Ying Zhang, Benjamin Dietzek, Vincent Artero, Linda Zedler, Sebastian Bold, Julien Massin, Murielle Chavarot-Kerlidou, Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller-Universität = Friedrich Schiller University Jena [Jena, Germany], Leibniz Institute of Photonic Technology Jena, Department Functional Interfaces, Albert-Einstein-Straße 9, 07745 Jena, Germany, Laboratoire de Chimie et Biologie des Métaux (LCBM - UMR 5249), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Institute for Physical Chemistry and Center for Energy and Environmental Chemistry, Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])
Subjects: inorganic chemicals, Quenching (fluorescence), 010405 organic chemistry, Chemistry, Metals and Alloys, chemistry.chemical_element, [CHIM.CATA]Chemical Sciences/Catalysis, General Chemistry, 010402 general chemistry, Photochemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Cobalt catalyst, Electron transfer, Oxidation state, Covalent bond, Ultrafast laser spectroscopy, Materials Chemistry, Ceramics and Composites, [CHIM]Chemical Sciences, Cobalt
Abstract: International audience; Various oxidation states of the catalytically active cobalt center in a covalent dyad were electrochemically prepared and the light-induced excited-state processes were studied. Virtually identical deactivation processes are observed, irrespective of the oxidation state of the cobalt center, varying from CoIII to CoI, indicating the absence of oxidative quenching within the dye-catalyst assembly.
Published: 2018
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5. Structure of Ni(OH) 2 intermediates determines the efficiency of NiO-based photocathodes – a case study using novel mesoporous NiO nanostars

Author: Markus Rettenmayr, Christa Schmidt, Vincent Artero, Jan Dellith, Jennifer Fize, Ruri Agung Wahyuono, Murielle Chavarot-Kerlidou, Benjamin Dietzek, Andrea Dellith, Anna Ignaszak, Martin Seyring, Leibniz Institute of Photonic Technology Jena, Department Functional Interfaces, Albert-Einstein-Straße 9, 07745 Jena, Germany, Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller-Universität = Friedrich Schiller University Jena [Jena, Germany], Department of Chemistry, University of New Brunswick, Otto-Schott-Institute of Materials Research (OSIM), Solar fuels, hydrogen and catalysis (SolHyCat ), Laboratoire de Chimie et Biologie des Métaux (LCBM - UMR 5249), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Center for Energy and Environmental Chemistry (CEEC Jena), Institute of Physical Chemistry, Abbe Center of Photonics, Friedrich-Schiller-Universität Jena, Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG)
Subjects: chemistry.chemical_classification, Photocurrent, Materials science, Band gap, General Chemical Engineering, Non-blocking I/O, Nanoparticle, [CHIM.MATE]Chemical Sciences/Material chemistry, 02 engineering and technology, General Chemistry, Electron acceptor, 010402 general chemistry, 021001 nanoscience & nanotechnology, Photochemistry, 01 natural sciences, Photocathode, 0104 chemical sciences, chemistry, Specific surface area, [CHIM.COOR]Chemical Sciences/Coordination chemistry, 0210 nano-technology, Mesoporous material
Abstract: International audience; We report the wet chemical synthesis of mesoporous NiO nanostars (NS) as photocathode material for dye-sensitized solar cells (DSSCs). The growth mechanism of NiO NS as a new morphology of NiO is assessed by TEM and spectroscopic investigations. The NiO NS are obtained upon annealing of preformed beta-Ni(OH)(2) into pristine NiO with low defect concentrations and favorable electronic configuration for dye sensitization. The NiO NS consist of fibers self-assembled from nanoparticles yielding a specific surface area of 44.9 m(2) g(-1). They possess a band gap of 3.83 eV and can be sensitized by molecular photosensitizers bearing a range of anchoring groups, e.g. carboxylic acid, phosphonic acid, and pyridine. The performance of NiO NS-based photocathodes in photoelectrochemical application is compared to that of other NiO morphologies, i.e. nanoparticles and nanoflakes, under identical conditions. Sensitization of NiO NS with the benchmark organic dye P1 leads to p-DSSCs with a high photocurrent up to 3.91 mA cm(-2) whilst the photoelectrochemical activity of the NiO NS photocathode in aqueous medium in the presence of an irreversible electron acceptor is reflected by generation of a photocurrent up to 23 mu A cm(-2).
Published: 2019
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6. Investigating Light-Driven Hole Injection and Hydrogen EvolutionCatalysis at Dye-Sensitized NiO Photocathodes: A CombinedExperimental−Theoretical Study

Author: Murielle Chavarot-Kerlidou, Julien Massin, Vincent Artero, Michele Pavone, Sebastian Bold, Maximilian Bräutigam, Benjamin Dietzek, Maria Wächtler, Ana B. Muñoz-García, Solar fuels, hydrogen and catalysis (SolHyCat ), Laboratoire de Chimie et Biologie des Métaux (LCBM - UMR 5249), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller-Universität = Friedrich Schiller University Jena [Jena, Germany], Leibniz Institute of Photonic Technology Jena, Department Functional Interfaces, Albert-Einstein-Straße 9, 07745 Jena, Germany, Department of Chemical Sciences, University of Naples Federico II, Dipartimento di Fisica 'Ettore Pancini', Università degli studi di Napoli Federico II, Institute for Physical Chemistry and Center for Energy and Environmental Chemistry, Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), University of Naples Federico II = Università degli studi di Napoli Federico II, ANR-17-EURE-0003,CBH-EUR-GS,CBH-EUR-GS(2017), Massin, J., Brautigam, M., Bold, S., Wachtler, M., Pavone, M., Munoz-Garcia, A. B., Dietzek, B., Artero, V., and Chavarot-Kerlidou, M.
Subjects: Materials science, 02 engineering and technology, 010402 general chemistry, 7. Clean energy, 01 natural sciences, Quantum chemistry, Photocathode, Catalysis, Metal, Electron transfer, Ultrafast laser spectroscopy, Physical and Theoretical Chemistry, business.industry, Non-blocking I/O, [CHIM.CATA]Chemical Sciences/Catalysis, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, Solar energy, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, General Energy, visual_art, visual_art.visual_art_medium, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Optoelectronics, 0210 nano-technology, business
Abstract: International audience; Dye-sensitized photoelectrochemical cells form an emerging technology for the large-scale storage of solar energy in the form of (solar) fuels because of the low cost and easy processing of their constitutive photoelectrode materials. Such hybrid photoelectrodes consist of molecular dyes grafted onto transparent semiconducting metal oxides in combination with catalytic centers. The optimization of the performances of such hybrid photoelectrodes requires a detailed understanding of the light-driven electron transfer processes occurring first at the interface between the semiconducting material and the dye and then between the dye and the catalytic center. Here we address the first of these issues and use quantum chemistry to determine the structural and electronic features of the interfaces between a push-pull dye and the p-NiO (100) surface. We show that these calculations are in good agreement with transient absorption spectroscopic measurements on a prototypical dye-sensitized photocathode system able to evolve hydrogen in the presence of a cobaloxime catalyst in solution.
Published: 2019
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7. Influence of pretreatment and reaction conditions on the catalytic activity of HAlBEA and CoHAlBEA zeolites in vinyl chloride formation from 1,2-dichloroethane

Author: Yannick Millot, Anna Śrębowata, Christophe Calers, Stanislaw Dzwigaj, Emil Kowalewski, Dmytro Lisovytskiy, Laetitia Valentin, Izabela Kaminska, Institute of Physical Chemistry Polish Academy of Sciences, Institute of Physical Chemistry, PAS, Laboratoire de Réactivité de Surface (LRS), and Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)
Subjects: chloride, Co BEA, 02 engineering and technology, 1,2-Dichloroethane, Dehydrochlorination, 010402 general chemistry, 01 natural sciences, Vinyl chloride, Catalysis, chemistry.chemical_compound, Physisorption, [CHIM]Chemical Sciences, General Materials Science, Zeolite, Chemistry, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, Monomer, Mechanics of Materials, 2-Dichloroethane, 0210 nano-technology, Brønsted–Lowry acid–base theory, Selectivity, Vinyl, Nuclear chemistry
Abstract: International audience; HAlBEA and CoHAlBEA zeolite catalysts treated at 523 K or 873 K for 3 h in Ar, H2/Ar or air flows, respectively, were investigated in catalytic dehydrochlorination of 1,2-dichloroethane (DCE). The dehydrochlorination of DCE on these zeolite catalysts resulted in almost 100% selectivity to vinyl chloride (VC) monomer. It was demonstrated that different conditions of pretreatment of zeolite catalysts resulted in varied amount of Lewis and Brønsted acid sites responsible of the catalytic activity, stability and selectivity. HAlBEA and CoHAlBEA zeolites treated in the Ar flow showed the best activities in the dehydrochlorination of DCE, while the same zeolites treated in the air flow demonstrated the best time-on-stream stability. To clarify the reasons of differences in the catalytic behavior of HAlBEA and CoHAlBEA treated in the various conditions N2 physisorption, XRD, TPH, TEM, XPS, NMR and FTIR measurements were performed.
Published: 2018
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8. An artificial photosynthetic system for photoaccumulation of two electrons on a fused dipyridophenazine (dppz)-pyridoquinolinone ligand

Author: Isabelle Baussanne, Vincent Artero, Jean-Marie Mouesca, Jean-François Lefebvre, Martine Demeunynck, Ying Zhang, Serge Gambarelli, Philipp Traber, Stefanie Gräfe, Benjamin Dietzek, Stephan Kupfer, Julian Schindler, Murielle Chavarot-Kerlidou, Laboratoire de Chimie et Biologie des Métaux (LCBM - UMR 5249), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Département de pharmacochimie moléculaire (DPM ), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Institute of Physical Chemistry, Abbe Center of Photonics, Friedrich-Schiller-Universität = Friedrich Schiller University Jena [Jena, Germany], Leibniz Institute of Photonic Technology Jena, Department Functional Interfaces, Albert-Einstein-Straße 9, 07745 Jena, Germany, Conception d’Architectures Moléculaires et Processus Electroniques (CAMPE), SYstèmes Moléculaires et nanoMatériaux pour l’Energie et la Santé (SYMMES), Institut de Chimie du CNRS (INC)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Institute for Physical Chemistry and Center for Energy and Environmental Chemistry, ANR-11-LABX-0003,ARCANE,Grenoble, une chimie bio-motivée(2011), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG)
Subjects: Materials science, 010405 organic chemistry, chemistry.chemical_element, Electron donor, General Chemistry, Electron, [CHIM.CATA]Chemical Sciences/Catalysis, 010402 general chemistry, Photochemistry, Solar fuel, 01 natural sciences, 0104 chemical sciences, Catalysis, law.invention, Ruthenium, Electron transfer, symbols.namesake, chemistry.chemical_compound, Chemistry, chemistry, law, [SDE]Environmental Sciences, symbols, Electron paramagnetic resonance, Raman spectroscopy
Abstract: The π-extended ligand of a ruthenium complex stores two photo-generated electrons, mimicking a key step in photosynthesis., Increasing the efficiency of molecular artificial photosynthetic systems is mandatory for the construction of functional devices for solar fuel production. Decoupling the light-induced charge separation steps from the catalytic process is a promising strategy, which can be achieved thanks to the introduction of suitable electron relay units performing charge accumulation. We report here on a novel ruthenium tris-diimine complex able to temporarily store two electrons on a fused dipyridophenazine–pyridoquinolinone π-extended ligand upon visible-light irradiation in the presence of a sacrificial electron donor. Full characterization of this compound and of its singly and doubly reduced derivatives thanks to resonance Raman, EPR and (TD)DFT studies allowed us to localize the two electron-storage sites and to relate charge photoaccumulation with proton-coupled electron transfer processes.
Published: 2018
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9. Catalytic properties of AgAlBEA and AgSiBEA zeolites in H 2 -promoted selective reduction of NO with ethanol

Author: S. M. Orlyk, Stanislaw Dzwigaj, Sergiy O. Soloviev, Pavlo I. Kyriienko, Nataliia Popovych, L.V. Pisarzhevskii Institute of Physical Chemistry, National Academy of Sciences of Ukraine (NASU), L.V. Pisarzhevsky Institute of Physical Chemistry of the NAS of Ukraine, Laboratoire de Réactivité de Surface (LRS), and Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Silver, Hydrogen, Inorganic chemistry, chemistry.chemical_element, Infrared spectroscopy, 02 engineering and technology, 010402 general chemistry, Photochemistry, 7. Clean energy, 01 natural sciences, Catalysis, Nanoclusters, chemistry.chemical_compound, X-ray photoelectron spectroscopy, SCR of NO, Pyridine, [CHIM]Chemical Sciences, General Materials Science, Selective reduction, Hydrogen effect, Ethanol, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, chemistry, Mechanics of Materials, BEA zeolite, 0210 nano-technology
Abstract: International audience; Physicochemical properties of AgAlBEA and AgSiBEA zeolites were investigated by IR spectroscopy with pyridine, H2-TPR, XPS and diffuse reflectance UV–vis spectroscopy. Their catalytic properties were studied in the process of selective reduction of NO with ethanol and in the presence of hydrogen in reaction mixture. AgAlBEA catalysts show wider temperature range of NO-to-N2 conversion in the process of SCR with ethanol than AgSiBEA. Promoting H2-effect on the SCR of NO with ethanol is observed in the presence of AgAlBEA catalysts, whereas it is almost absent for AgSiBEA. A key factor for better performance of AgAlBEA than AgSiBEA is the presence of silver nanoclusters in close proximity of strong Lewis acidic sites.
Published: 2015
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10. A ππ* State Enables Photoaccumulation of Charges on a π‑ExtendedDipyridophenazine Ligand in a Ru(II) Polypyridine Complex

Author: Philipp Traber, Martine Demeunynck, Jean-François Lefebvre, Stephan Kupfer, Ying Zhang, Julian Schindler, Benjamin Dietzek, Stefanie Gräfe, Murielle Chavarot-Kerlidou, Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller-Universität = Friedrich Schiller University Jena [Jena, Germany], Leibniz Institute of Photonic Technology Jena, Department Functional Interfaces, Albert-Einstein-Straße 9, 07745 Jena, Germany, Département de pharmacochimie moléculaire (DPM ), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Laboratoire de Chimie et Biologie des Métaux (LCBM - UMR 5249), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Institute for Physical Chemistry and Center for Energy and Environmental Chemistry, Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)
Subjects: education.field_of_study, Polypyridine complex, 010405 organic chemistry, Ligand, Population, Phenazine, 010402 general chemistry, Resonance (chemistry), 01 natural sciences, 0104 chemical sciences, 3. Good health, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Crystallography, chemistry.chemical_compound, General Energy, chemistry, Moiety, [CHIM]Chemical Sciences, Density functional theory, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, education, Electronic density
Abstract: International audience; The pi-extended dipyrido[3,2-a:2',3'-c]phenazine (dppz) ligand of the Ru(II) complex [Ru(bpy)(2)(oxo-dppqp)](PF6)(2) (oxo-dppqp = dipyrido[3,2-a:2',3'-c]pyrido[2?,3?-4,5,6]quinolino[2,3-h]phenazin-15-one, bpy = 2,2'-bipyridine) enables the mononuclear complex for visible-light-driven accumulation of two electrons on a single ligand structure. Although this has been shown before, the excited-state physics underlying this promising feature are exploited in this work. The photophysics of the complex was investigated by excitation-wavelength-dependent resonance Raman and transient absorption spectroscopy in combination with time-dependent density functional theory. The results show that excitation with visible light leads to the population of the two excited-state branches: (i) the population of a short-lived (MLCT)-M-3 state in which the excess electronic density is localized on the pyridoquinolinone moiety of the extended ligand (t = 105 ps) and (ii) the population of a more long-lived (3)pi pi* state (iota = 9 ns). Notably, the long-lived (3)pi pi* state rather than a 3MLCT state is prone to reductive quenching by the sacrificial electron donor and, hence, presents the critical excited-state intermediate in the photochemical charge accumulation experiments
Published: 2018
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11. Gallium(III) and Indium(III) Complexes with meso-Monophosphorylated Porphyrins: Synthesis and Structure. A First Example of Dimers Formed by the Self-Assembly of meso-Porphyrinylphosphonic Acid Monoester

Author: Yulia Yu. Enakieva, Roger Guilard, Yulia G. Gorbunova, G. A. Kirakosyan, Sergey E. Nefedov, Aslan Yu. Tsivadze, Alla Bessmertnykh-Lemeune, Marina V. Volostnykh, Christine Stern, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] ( RAS ), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Kurnakov Institute of General and Inorganic Chemistry, CNRS RAS Russian Foundation for Basic Research 12-03-93110, A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] (RAS), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), N. S. Kurnakov Institute of General and Inorganic Chemistry (IGIC), and Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC)
Subjects: coordination, chloride, Dimer, Substituent, chemistry.chemical_element, malaria pigment, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, 010402 general chemistry, Photochemistry, 01 natural sciences, supramolecular chemistry, Inorganic Chemistry, chemistry.chemical_compound, octaethylporphyrin, Molecule, cleavage, Physical and Theoretical Chemistry, Gallium, soluble diamagnetic model, molecular-structure, 010405 organic chemistry, crystal-structure, [ CHIM.INOR ] Chemical Sciences/Inorganic chemistry, Phosphonate, Porphyrin, 0104 chemical sciences, Crystallography, chemistry, oxides, Single crystal, Indium
Abstract: International audience; The synthesis and structural characterization, both in solution by means of H-1 and P-31 NMR and UV-vis spectroscopies and in the solid state by X-ray diffraction on single crystal, of a series of gallium(III) and indium(III) meso-mono(diethoxyphosphoryl)porphyrins bearing different peripheral substituents as well as the corresponding monoesters and phosphonic acids are reported. This work describes the first example of the X-ray structure of a self-assembled dimer formed via strong binding between the oxygen atom of the phosphonate substituent and the gallium(III) cations of adjacent porphyrin molecules [Ga-O = 1.9708(13) angstrom].
Published: 2017
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12. Molecular structure and ring tunneling of phenyl formate as observed by microwave spectroscopy and quantum chemistry

Author: Ha Vinh Lam Nguyen, Lynn Ferres, Wolfgang Stahl, Martin Schwell, Halima Mouhib, Rheinisch-Westfälische Technische Hochschule Aachen (RWTH), Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Institute of Physical Chemistry [Aachen] ( IPC ), Rheinisch-Westfälische Technische Hochschule Aachen ( RWTH ), Laboratoire inter-universitaire des systèmes atmosphèriques ( LISA ), Institut national des sciences de l'Univers ( INSU - CNRS ) -Université Paris Diderot - Paris 7 ( UPD7 ) -Université Paris-Est Créteil Val-de-Marne - Paris 12 ( UPEC UP12 ) -Centre National de la Recherche Scientifique ( CNRS ), Institute of Physical Chemistry [Aachen] (IPC), Rheinisch-Westfälische Technische Hochschule Aachen University (RWTH), and Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, Plane symmetry, double minima potential, 010402 general chemistry, 01 natural sciences, Quantum chemistry, chemistry.chemical_compound, symbols.namesake, rotational spectroscopy, 0103 physical sciences, Molecule, Formate, Physical and Theoretical Chemistry, phenyl ring tunneling, Spectroscopy, Quantum tunnelling, ComputingMilieux_MISCELLANEOUS, 010304 chemical physics, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Amplitude, chemistry, [ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry, symbols, Rotational spectroscopy, Atomic physics, Hamiltonian (quantum mechanics)
Abstract: International audience; Phenyl formate has been investigated by molecular jet Fourier-transform microwave spectroscopy in the frequency range from 2 to 26.5 GHz. Quantum chemical calculations at the MP2/6-311++G(d,p) level of theory indicate that this molecule does not have a plane of symmetry at equilibrium, and that the phenyl ring performs a large amplitude tunneling motion from one side of the Cs configuration to the other. The tilt angle of the ring out of the H-(C=O)O plane is ±70° and the calculated tunneling barrier is only 28 cm–1. The two lowest torsional states vt = 0 and 1 are assigned in the experimental spectrum and fitted using the program SPFIT/SPCAT. The Coriolis splitting ΔE between these states is 46.2231(25) GHz, very close to the value of 48.24 GHz calculated using a simple two-top torsional Hamiltonian of the formate group and the phenyl ring.
Published: 2017
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13. Electropolymerization of magnesium 5,15-di(n-methoxyphenyl)porphine

Author: Mikhail A. Vorotyntsev, I. P. Kalashnikova, V. E. Baulin, Charles H. Devillers, Dmitry V. Konev, K. V. Lizgina, O. I. Istakova, Institute of Problems of Chemical Physics, Russian Academy of Sciences [Moscow] ( RAS ), Mendeleev University of Chemical Technology of Russia, Department of Chemistry, M. V. Lomonosov Moscow State University, Lomonosov Moscow State University ( MSU ), Institute of Physiologically Active Compounds, Russian Academy of Sciences - Chernogolovka, Frumkin Institute of Physical Chemistry and Electrochemistry, Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Russian Science Foundation 14-13-01244, Russian Academy of Sciences [Moscow] (RAS), Department of Chemistry, Lomonosov Moscow State University, Lomonosov Moscow State University (MSU), A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), and Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: conjugated polymer, oxidation, chemistry.chemical_element, polyporphine, 02 engineering and technology, fabrication, 010402 general chemistry, Photochemistry, Electrochemistry, 01 natural sciences, [ CHIM ] Chemical Sciences, chemistry.chemical_compound, porphine, mg(ii), Polymer chemistry, electroactive materials, [CHIM]Chemical Sciences, polymers, chemistry.chemical_classification, Magnesium, electropolymerization, Polymer, 021001 nanoscience & nanotechnology, 0104 chemical sciences, 3. Good health, Electroactive materials, 15-substituted porphine, Monomer, Cruciform, chemistry, Polymerization, ion, 0210 nano-technology, unsubstituted porphine, porphyrin
Abstract: International audience; The process of electroxidative polymerization of magnesium 5,15-di(N-methoxyphenyl)porphine MgP(MeOPh)(2) is studied. The presence of substituents in positions 5 and 15 of the porphine macroring makes reactive two of its four meso positions, which allows new bonds to be formed only in the opposite positions 10 and 20. As a result, the process of electropolymerization of this substituted monomer at its oxidation can produce only linear chains, in contrast to unsubstituted magnesium porphine MgP for which the polymer structure can both be linear and contain zigzag and/or cruciform fragments.
Published: 2016
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14. A metal-responsive interdigitated bilayer for selective quantification of mercury( ii ) traces by surface plasmon resonance

Author: S.L. Selector, Michel Meyer, Roger Guilard, Alexander V. Shokurov, Alla Bessmertnykh-Lemeune, O. A. Raitman, Vladimir V. Arslanov, Aslan Yu. Tsivadze, Elizaveta V. Ermakova, Maria A. Kalinina, A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] (RAS), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC), Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] ( RAS ), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), and Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS )
Subjects: aqueous-solution, water, Analytical chemistry, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, [ CHIM ] Chemical Sciences, 01 natural sciences, Biochemistry, Analytical Chemistry, Ion, sensor, optical-detection, Monolayer, Amphiphile, voltammetric determination, Electrochemistry, Environmental Chemistry, [CHIM]Chemical Sciences, Chelation, Surface plasmon resonance, Spectroscopy, impedance spectroscopy, Bilayer, self-assembled monolayers, spr, gold, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Mercury (element), chemistry, ions, 0210 nano-technology
Abstract: Reusable surface plasmon resonance chips allowing the quantitative and selective detection of mercury(II) ions in water at the 0.01 nM level are reported. The surface-modified gold sensor consists of a rarefied self-assembled monolayer of octanethiol topped with a Langmuir–Blodgett monolayer of an amphiphilic and highly-specific chelator. The interdigitated architecture confers to the bilayer a high packing density, surface coverage, and binding-group accessibility.
Published: 2016
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15. On the synthesis of functionalized porphyrins and porphyrin conjugates via β-aminoporphyrins

Author: Aslan Yu. Tsivadze, Inna A. Abdulaeva, Anthony Romieu, Yulia G. Gorbunova, Christine Stern, Julien Michalak, Roger Guilard, Kirill P. Birin, Alla Bessmertnykh-Lemeune, Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] ( RAS ), Institut Universitaire de France ( IUF ), Ministère de l'Éducation nationale, de l’Enseignement supérieur et de la Recherche ( M.E.N.E.S.R. ), Kurnakov Institute of General and Inorganic Chemistry, Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC), A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] (RAS), Institut Universitaire de France (IUF), and Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.)
Subjects: coordination, 010402 general chemistry, Ring (chemistry), 01 natural sciences, [ CHIM ] Chemical Sciences, Catalysis, photoinduced electron-transfer, Acylation, chemistry.chemical_compound, Materials Chemistry, polycyclic compounds, Imidazole, Organic chemistry, [CHIM]Chemical Sciences, alpha-diones, building-blocks, pyrrolic position, 010405 organic chemistry, sensitized solar-cells, bodipy dyes, General Chemistry, efficient peripheral functionalization, Condensation reaction, Combinatorial chemistry, Porphyrin, 0104 chemical sciences, water-solubilization, chemistry, Yield (chemistry), systems, Ammonium acetate, Conjugate
Abstract: International audience; The synthesis of functionalized porphyrins and their conjugates from meso-tetraarylporphyrins through the acylation and the oxidation of beta-aminoporphyrins was investigated. 2,3-Dioxochlorins were prepared by the oxidation of a variety of beta-aminoporphyrins and subsequently used in a condensation reaction with functionalized aromatic aldehydes and ammonium acetate to form beta-functionalized porphyrins bearing a fused imidazole ring. Under optimized experimental conditions both reactions tolerate various functional groups and afford the products in an appropriate overall yield. The mildness and usefulness of this methodology are illustrated by several examples including the synthesis of porphyrins bearing receptor groups and water-solubilizing moieties.
Published: 2016
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16. First analysis of the high resolution FTIR spectrum of the ν2band of the FCO2radical at 970.2 cm−1

Author: Petr Pracna, Agnes Perrin, Zdeněk Zelinger, Václav Nevrlý, Helge Willner, Michal Střižík, Eva Grigorová, Helmut Beckers, Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12), Bergische Universität Wuppertal, FBC, Univ Ostrava, J. Heyrovsky institute of Physical Chemistry, J. Heyrovsky Institute of Physical Chemistry, and Technical University of Ostrava [Ostrava] (VSB)
Subjects: 010304 chemical physics, Infrared, Chemistry, Spectrum (functional analysis), Biophysics, Analytical chemistry, High resolution, Overtone band, Observable, Nova (laser), 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, Physical Sciences, 0103 physical sciences, Physical and Theoretical Chemistry, Atomic physics, Fourier transform infrared spectroscopy, Ground state, Molecular Biology
Abstract: International audience; The infrared spectrum of the fluorocarboxyl radical, FCO2, was recorded at high resolution (0.0035 cm−1) in the 600−1400 cm−1 region on a Bruker IFS 120 HR Fourier transform spectrometer of the University of Wuppertal. The analysis of the A-type nu2 band of FCO2 (CF stretching mode) centred at 970.208 cm−1 was performed taking use of the ground state parameters achieved by Kolesnikova et al. [Kolesnikova L, Varga J, Beckers H, Simeckova M, Zelinger Z, Nova Striteska L, Kania P, Willner H, Urban S. J. Chem. Phys. 128, 2008, pp. 224302-1-8]. For the FCO2 radical, the nu2 transitions are, in principle, splitted into two spin - rotation subcomponents corresponding to J= N +/-1/2. However the spin- rotation parameters in the 21 vibrational state have values similar to those of the ground state, and spin-rotation doublings are observable only for the weaker transitions involving medium Ka or Kc values in the P and R branches. The nu2 fundamental band is weakly perturbed by the 2nu5 dark overtone band at 965.4 cm−1 and the 21 and 52 energy levels of FCO2 are coupled through Fermi type resonances. The final energy level calculation was performed accounting both for the spin -rotation interaction within the 21 and 52 vibrational states, and the 21 52 Fermi-type resonances.
Published: 2010
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17. Determination of Successive Complexation Constants in an Ionic Liquid: Complexation of UO22+ with NO3− in C4-mimTf2N Studied by UV−Vis Spectroscopy

Author: Ali Ouadi, Sylvia Georg, Michel Picquet, Isabelle Billard, Laetitia Petitjean, Clotilde Gaillard, Vitaly P. Solov'ev, Département Recherches Subatomiques ( DRS-IPHC ), Institut Pluridisciplinaire Hubert Curien ( IPHC ), Université de Strasbourg ( UNISTRA ) -Centre National de la Recherche Scientifique ( CNRS ) -Université de Strasbourg ( UNISTRA ) -Centre National de la Recherche Scientifique ( CNRS ), ACE, Institut de Physique Nucléaire de Lyon ( IPNL ), Université Claude Bernard Lyon 1 ( UCBL ), Université de Lyon-Université de Lyon-Institut National de Physique Nucléaire et de Physique des Particules du CNRS ( IN2P3 ) -Centre National de la Recherche Scientifique ( CNRS ) -Université Claude Bernard Lyon 1 ( UCBL ), Université de Lyon-Université de Lyon-Institut National de Physique Nucléaire et de Physique des Particules du CNRS ( IN2P3 ) -Centre National de la Recherche Scientifique ( CNRS ), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Université de Strasbourg ( UNISTRA ) -Centre National de la Recherche Scientifique ( CNRS ), Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] ( RAS ), Institut Pluridisciplinaire Hubert Curien (IPHC), Université de Strasbourg (UNISTRA)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut de Physique Nucléaire de Lyon (IPNL), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3), Département Recherches Subatomiques (DRS-IPHC), Université de Strasbourg (UNISTRA)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Institut de Physique des 2 Infinis de Lyon (IP2I Lyon), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC), A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, and Russian Academy of Sciences [Moscow] (RAS)
Subjects: 010405 organic chemistry, complexation, Inorganic chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, uranium, [ PHYS.PHYS.PHYS-CHEM-PH ] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], chemistry.chemical_compound, Ultraviolet visible spectroscopy, speciation, chemistry, [ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry, Ionic liquid, Materials Chemistry, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Imide, Spectroscopy, [CHIM.RADIO]Chemical Sciences/Radiochemistry, [ CHIM.RADIO ] Chemical Sciences/Radiochemistry, ComputingMilieux_MISCELLANEOUS, ionic liquid
Abstract: The complexation of UO(2)(2+) with NO(3)(-) has been investigated in the ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide by UV-vis spectroscopy at T = 18.5 degrees C. The complexation is evidenced through the appearance of four peaks at 425, 438, 453, and 467 nm. EXAFS data indicate that the trinitrato complex, UO(2)(NO(3))(3)(-), is dominating the speciation for a reagent ratio of [NO(3)(-)]/[UO(2)(2+)]3. Assuming three successive complexation steps, the conditional stability constants are calculated, the individual absorption spectra are derived, and a speciation plot is presented.
Published: 2010
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18. Impact of molecular structure of polymer in 193 nm resist performance

Author: Christophe Brault, Cyril Brochon, Raluca Tiron, Esma Ismailova, Georges Hadziioannou, Damien Perret, Guy Schlatter, Christos L. Chochos, Claire Sourd, Philippe Bandelier, Christophe A. Serra, Laboratoire d'Ingenierie des Polymères pour les Hautes Technologies, Université Louis Pasteur - Strasbourg I-Centre National de la Recherche Scientifique (CNRS), QuantECA - Circuits électroniques quantiques Alpes, Institut Néel (NEEL), Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Institute of Physical Chemistry 'Demokritos' (IPC), National Center for Scientific Research 'Demokritos' (NCSR), Laboratoire d'Electronique et des Technologies de l'Information (CEA-LETI), Université Grenoble Alpes (UGA)-Direction de Recherche Technologique (CEA) (DRT (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Lithography Laboratory, Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Rohm et Haas Electronic Materials, Ecole nationale supérieure de chimie, polymères et materiaux de strasbourg (ECPM), Commissariat à l'énergie atomique et aux énergies alternatives - Laboratoire d'Electronique et de Technologie de l'Information (CEA-LETI), Direction de Recherche Technologique (CEA) (DRT (CEA)), Laboratoire de Chimie des Polymères Organiques (LCPO), Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies, Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique ( CNRS ) -Université Louis Pasteur - Strasbourg I, NanoSpin - Nanospintronique et Transport Moléculaire, Institut Néel ( NEEL ), Centre National de la Recherche Scientifique ( CNRS ) -Université Grenoble Alpes [Saint Martin d'Hères]-Centre National de la Recherche Scientifique ( CNRS ) -Université Grenoble Alpes [Saint Martin d'Hères], Institute of Physical Chemistry 'Demokritos' ( IPC ), National Center for Scientific Research 'Demokritos' ( NCSR ), Laboratoire d'Electronique et des Technologies de l'Information ( CEA-LETI ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Grenoble Alpes [Saint Martin d'Hères], Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ), Circuits électroniques quantiques Alpes (QuantECA), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Centre National de la Recherche Scientifique (CNRS)-Institut Polytechnique de Bordeaux-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Université de Bordeaux (UB)-Institut de Chimie du CNRS (INC), Centre National de la Recherche Scientifique (CNRS)-Institut Polytechnique de Bordeaux-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Université de Bordeaux (UB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut Polytechnique de Bordeaux-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Université de Bordeaux (UB)-Institut de Chimie du CNRS (INC), Circuits électroniques quantiques Alpes (NEEL - QuantECA), and Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, Nanotechnology, 02 engineering and technology, 193 nm Lithography, 010402 general chemistry, Methacrylate, Molecular weight, 01 natural sciences, law.invention, law, Resist, Electrical and Electronic Engineering, chemistry.chemical_classification, Molecular electronics, Polymer, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, [ CHIM.POLY ] Chemical Sciences/Polymers, [CHIM.POLY]Chemical Sciences/Polymers, Polymer structure, chemistry, Radius of gyration, Molar mass distribution, Photo acid generator, Photolithography, 0210 nano-technology, Critical dimension
Abstract: International audience; Miniaturization in microelectronic technologies requests a development of new high-performance materials for microlithography with good resolution of the critical dimension. However, the real impact of polymer structure on lithographic performances is not yet well understood to predict the properties of formulated resist. Our approach is the synthesis and characterization of model resists and the understanding of the relationship between material - properties - processes. In this work we present the influence of the polymer's molecular weight in lithographic profile of the generated patterns. The limits of the polymer's molecular weight values based on model terpolymers, consisting of methacrylate matrix, for efficient patterning have been identified. Finally, the ineffective sensitivity and dissolution issue of the polymer resists having an average molecular weight of 30 kg/mol was extensively examined and attributed to the molecular weight of the polymer and more precisely to the radius of gyration of the polymer.
Published: 2009
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19. A study of thermal decomposition and combustion products of disposable polyethylene terephthalate (PET) plastic using high resolution fourier transform infrared spectroscopy, selected ion flow tube mass spectrometry and gas chromatography mass spectrometry

Author: Kseniya Dryahina, Kristýna Sovová, Martin Ferus, I. Matulková, Otto Dvořák, Svatopluk Civiš, Patrik Španěl, J. Heyrovský Institute of Physical Chemistry, Czech Academy of Sciences [Prague] (CAS), Chemical Physics, J. Heyrovsky Institute of Physical Chemistry, and Fire Technical Institute
Subjects: Terephthalic acid, Chemistry, 010401 analytical chemistry, Xylene, Biophysics, Analytical chemistry, 02 engineering and technology, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Ethylbenzene, 0104 chemical sciences, 3. Good health, Styrene, chemistry.chemical_compound, 13. Climate action, Physical Sciences, Polyethylene terephthalate, Selected-ion flow-tube mass spectrometry, Physical and Theoretical Chemistry, Fourier transform infrared spectroscopy, 0210 nano-technology, Benzene, Molecular Biology
Abstract: International audience; The industrial production of poly (ethylene terephthalate), PET, continues to increase and thus it is important to understand the composition of fumes resulting from its disposal as a part of incinerated waste. In this study samples of PET material were combusted in a furnace corresponding to the German standard DIN 53 436 at the temperatures of 500○C, 800○C (in an air flow) and also uncontrolled burning in air. The gaseous products were then analysed using three different analytical methods: high resolution Fourier transform infrared spectroscopy (FTIR), selected ion flow tube mass spectrometry (SIFT-MS) and gas chromatography mass spectrometry (GC-MS). Carbon dioxide, methane, ethylene, acetylene, formaldehyde (methanal) and acetaldehyde (ethanal) were detected by FTIR. Water, methane, acetaldehyde, ethylene, formaldehyde, methanol, acetone, benzene, terephthalic acid, styrene (ethenylbenzene), ethanol, toluene (methylbenzene), xylene (dimethylbenzene), ethylbenzene, naphthalene, biphenyl and phenol concentrations were all quantified by both SIFT-MS and GC-MS. Additionally, the fumes resulting from uncontrolled combustion in air were analysed by FTIR which resolves the rotation-vibration structure of the absorption bands of formaldehyde (2779.90 and 2778.48 cm-1) and propane, which was identified from characteristic vibrations of CH3 groups at 2977.00 and 2962.00 cm-1. The spectra were compared to the reference standards.
Published: 2008
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20. Reactivity of the CHBr2+ Dication toward Molecular Hydrogen

Author: Helmut Schwarz, Jana Roithová, Jan Zabka, Detlef Schröder, Zdenek Herman, Roland Thissen, V. Čermák Laboratory, Czech Academy of Sciences [Prague] (CAS)-J. Heyrovsky Institute of Physical Chemistry, J. Heyrovský Institute of Physical Chemistry, J. Heyrovsky Institute of Physical Chemistry, Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences (IOCB / CAS), Czech Academy of Sciences [Prague] (CAS), Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut für Chemie, and Der Technischen Universität Berlin
Subjects: Proton, 010405 organic chemistry, Chemistry, Hydrogen molecule, 010402 general chemistry, Cleavage (embryo), Photochemistry, 01 natural sciences, 0104 chemical sciences, 3. Good health, Dication, Deuterium, Translational energy, Reactivity (chemistry), [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry
Abstract: Structural aspects as well as the stability and reactivity of the CHBr(2+) dication are studied both experimentally and theoretically. Translational energy distributions of the CHBr(+) products from charge transfer between CHBr(2+) and Kr indicate that the dication exists in two isomeric forms, H-C-Br(2+) and C-Br-H(2+). In the reaction of CHBr(2+) with H(2), the dominant channel corresponds to proton transfer leading to CBr(+) + H(3)(+). Other reaction channels involve the formation of the intermediates CH(3)Br(2+) and CH(2)BrH(2+), respectively. Both of the latter dications can either lose a proton to form CH(2)Br(+) or undergo a spin-isomerization followed by cleavage of the C-Br bond. The proposed mechanisms are supported by DFT calculations and deuterium labeling experiments.
Published: 2006
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21. Rovibrational spectra of DCF3 in the 2000cm−1 region: A high-resolution study of the v5=2 and v2=v5=1 levels

Author: Adina Ceausu-Velcescu, Petr Pracna, Adriana Predoi-Cross, LAboratoire de Mathématiques et PhySique (LAMPS), Université de Perpignan Via Domitia (UPVD), J. Heyrovsky institute of Physical Chemistry, J. Heyrovsky Institute of Physical Chemistry, Department of Physics and Astronomy [Lethbridge], and University of Lethbridge
Subjects: Physics, [PHYS]Physics [physics], 010304 chemical physics, Reduced Hamiltonian, Overtone bands, Infrared, Overtone, Resolution (electron density), Overtone band, Spectral bands, Rotational–vibrational spectroscopy, 010402 general chemistry, Combination bands, 01 natural sciences, Atomic and Molecular Physics, and Optics, Spectral line, 0104 chemical sciences, Deuterated fluoroform, Nuclear magnetic resonance, 0103 physical sciences, Physical and Theoretical Chemistry, Atomic physics, Spectroscopy
Abstract: The high-resolution infrared spectrum of DCF 3 was investigated in the 2000 cm −1 region, with the aim of assigning and analyzing the overtone bands 2ν 5 ( A 1 + E ), as well as the combination band ν 2 + ν 5 ( E ). The present paper reports on the first high-resolution study of the v 2 = v 5 = 1 and v 5 = 2 levels, through the analysis of the combination ν 2 + ν 5 and the overtone 2 ν 5 ∓ 2 bands respectively. This analysis can be thought of as a necessary step toward the reinvestigation of the complicated vibrational pattern in the CD stretching fundamental region.
Published: 2014
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22. Artificial Iono- and Photosensitive Membranes Based on an Amphiphilic Aza-Crown-Substituted Hemicyanine

Author: Christine Grauby-Heywang, Sophiya Selektor, Vladimir V. Arslanov, Daria A. Silant’yeva, Pinar Batat, Gediminas Jonusauskas, Nathan D. McClenaghan, Laboratoire Ondes et Matière d'Aquitaine (LOMA), Université de Bordeaux (UB)-Centre National de la Recherche Scientifique (CNRS), Frumkin Institute of Physical Chemistry and Electrochemistry (RAS), Russian Academy of Sciences [Moscow] (RAS), Institut des Sciences Moléculaires (ISM), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Centre National de la Recherche Scientifique (CNRS), Centre de physique moléculaire optique et hertzienne (CPMOH), Centre National de la Recherche Scientifique (CNRS)-Université Sciences et Technologies - Bordeaux 1, Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and A.N. Frumkin Institute of Physical Chemistry and Electrochemistry
Subjects: Dimer, 02 engineering and technology, 010402 general chemistry, Photochemistry, Excimer, 01 natural sciences, Fluorescence spectroscopy, Surface-Active Agents, chemistry.chemical_compound, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, Cations, Amphiphile, Ultrafast laser spectroscopy, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, Coloring Agents, ComputingMilieux_MISCELLANEOUS, Langmuir-Blodgett films, [PHYS]Physics [physics], Aza Compounds, Molecular Structure, Excimers, [PHYS.PHYS]Physics [physics]/Physics [physics], Chemistry, Carbocyanines, Photochemical Processes, 021001 nanoscience & nanotechnology, Ion-sensitive membranes, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Membrane, Microscopy, Fluorescence, Absorption (chemistry), 0210 nano-technology, Hemicyanines, Fluorescence anisotropy
Abstract: International audience; Artificial iono- and photosensitive membranes based on an amphiphilic aza-crown-substituted hemicyanine are assembled on liquid and solid supports and their aggregation behaviour, which is influenced by the binding of metal cations and surface density, is studied. The photoinduced charge-transfer properties of an analogous non-amphiphilic hemicyanine in solution are also demonstrated. An asymmetric sandwich dimer model is proposed and existence of such dimers in solution is evidenced by transient absorption and fluorescence anisotropy experiments. Changes in absorption and emission spectra, as well as compression isotherms of the amphiphile observed in the presence of cations, are discussed in terms of 2D molecular reorganisation. Surface-pressure-controlled reversible excimer formation at the air-water interphase and excimer-type emission of Langmuir-Blodgett films in the presence of cations are demonstrated and are discussed on the basis of fibre-optic fluorimetry and fluorescence microscopy results.
Published: 2014
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23. Design of a nitrogen-implanted titanium-based superelastic alloy with optimized properties for biomedical applications

Author: Valentina Mitran, Denis Busardo, Silviu Iulian Drob, Thierry Gloriant, Cora Vasilescu, Anisoara Cimpean, M. Cornen, Daniel Höche, D.M. Gordin, Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Quertech Ingenierie, Department of Biochemistry and Molecular Biology, University of Bucharest (UniBuc), Institute of Physical Chemistry 'Ilie Murgulescu', Institute of Physical Chemistry, Institute of Materials Research [Geesthacht], Helmholtz-Zentrum Geesthacht (GKSS), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Surface analysis, Corrosion resistance, 02 engineering and technology, Nitride, 01 natural sciences, [CHIM.GENI]Chemical Sciences/Chemical engineering, X-Ray Diffraction, Composite material, Titanium, Photoelectron Spectroscopy, 021001 nanoscience & nanotechnology, Body Fluids, Corrosion, Ion implantation, Mechanics of Materials, Biocompatibility, Titanium alloy, 0210 nano-technology, Materials science, Friction, Nitrogen, Surface Properties, Alloy, Biomedical Technology, chemistry.chemical_element, Bioengineering, engineering.material, 010402 general chemistry, Biomaterials, Fetus, X-ray photoelectron spectroscopy, Hardness, Tensile Strength, Alloys, Humans, ddc:620.11, Cell Proliferation, Osteoblasts, L-Lactate Dehydrogenase, Metallurgy, technology, industry, and agriculture, Elasticity, Fibronectins, 0104 chemical sciences, chemistry, Potentiometry, engineering, Stress, Mechanical
Abstract: International audience; In this study, a superelastic Ni-free Ti-based biomedical alloy was treated in surface by the implantation of nitrogen ions for the first time. The N-implanted surface was characterized by X-ray diffraction, X-ray photoelectron spectroscopy, and secondary ion mass spectroscopy, and the superficial mechanical properties were evaluated by nano-indentation and by ball-on-disk tribological tests. To investigate the biocompatibility, the corrosion resistance of the N-implanted Ti alloy was evaluated in simulated body fluids (SBF) complemented by in-vitro cytocompatibility tests on human fetal osteoblasts. After implantation, surface analysis methods revealed the formation of a titanium-based nitride on the substrate surface. Consequently, an increase in superficial hardness and a significant reduction of friction coefficient were observed compared to the non-implanted sample. Also, a better corrosion resistance and a significant decrease in ion release rates have been obtained. Cell culture experiments indicated that the cytocompatibility of the N-implanted Ti alloy was superior to that of the corresponding non-treated sample. Thus, this new functional N-implanted titanium-based superelastic alloy presents the optimized properties that are required for various medical devices: superelasticity, high superficial mechanical properties, high corrosion resistance and excellent cytocompatibility.
Published: 2013
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24. Bimodal mesoporous titanium dioxide anatase films templated by a block polymer and an ionic liquid: influence of the porosity on the permeability

Author: Mathieu Etienne, Bernd M. Smarsly, Michael Schröder, Christian Dunkel, Sébastien Sallard, Cédric Boissière, Alain Walcarius, Torsten Oekermann, Michael Wark, Paul Scherrer Institute (PSI), Institute of physical chemistry, Justus-Liebig-Universität Gießen = Justus Liebig University (JLU), Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Université Pierre et Marie Curie - Paris 6 (UPMC)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institute of physical chemistry and electrochemistry, Leibniz Universität Hannover=Leibniz University Hannover, Laboratoire de Chimie Physique et Microbiologie pour l'Environnement (LCPME), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Carl Von Ossietzky Universität Oldenburg = Carl von Ossietzky University of Oldenburg (OFFIS), Ruhr-Universität Bochum [Bochum], Institute of Physical Chemistry, Justus-Liebig-Universität Gießen (JLU), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC), Leibniz Universität Hannover [Hannover] (LUH), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), and Carl Von Ossietzky Universität Oldenburg
Subjects: Anatase, Materials science, silica thin-films, Chemistry & allied sciences, Nanotechnology, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, 7. Clean energy, molecular-transport, chemistry.chemical_compound, generation, Copolymer, General Materials Science, crystalline, [SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics, Porosity, chemistry.chemical_classification, sensitized solar-cells, tio2 films, architectures, Polymer, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, lithium batteries, accessibility, chemistry, Chemical engineering, Titanium dioxide, Ionic liquid, ddc:540, Grazing-incidence small-angle scattering, 0210 nano-technology, Mesoporous material, performance
Abstract: In the present paper, we report the synthesis of bimodal mesoporous anatase TiO2 films by the EISA (Evaporation-Induced Self-Assembly) method using sol-gel chemistry combining two porogen agents, a low molecular weight ionic template and a neutral block copolymer. The surfactant template (C(16)mimCl) generates non-oriented worm-like pores (8 to 10 nm) which connect the regularly packed ellipsoidal mesopores (15 to 20 nm diameter) formed by an amphiphilic block copolymer of the type poly(isobutylene)-b-poly(ethylene oxide) (PIB-PEO). The surfactant template can also significantly influence the size and packing of the ellipsoidal mesopores. The mesostructural organization and mesoporosity of the films are studied by Environmental Ellipsometry-Porosimetry (EEP), Grazing-Incidence Small-Angle X-ray Scattering (GISAXS) and electron microscopy techniques. Electrochemical characterization is performed to study the permeability of the films to liquid solutions, using two types of probe moieties (K3FeIII(CN)(6) and Ru(bpy)(3)(2+)) by the wall-jet technique. An optimum ratio of C(16)mimCl/PIB-PEO provides anatase films with a continuous bimodal mesopore structure, possessing a permeability up to two times higher than that of the mesoporous films templated by PIB-PEO only (with partially isolated mesopores). When C(16)mimCl is used in large quantities, up to 20% weight vs. PIB-PEO, large overall porous volume and surface area are obtained, but the mesostructure is increasingly disrupted, leading to a severe loss of permeability of the bimodal films. A dye-sensitized solar cell set-up is used with anatase films as the photoelectrode. The photosensitizer loading and the total energy conversion efficiency of the solar cells using the mesoporous films templated by an optimal ratio of the two porogen agents C(16)mimCl and PIB-PEO can be substantially increased in comparison with the solar cells using mesoporous films templated by PIB-PEO only. DFG/SM 199/6-1 DFG/OE 420/5-1 BMBF/SOHyb/03X3525E
Published: 2013
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25. A new synthetic route towards binuclear 3d–4f complexes, using non-compartmental ligands derived from o-vanillin. Syntheses, crystal structures, magnetic and luminescent properties

Author: Gabriela Marinescu, Ghenadie Novitchi, Catalin Maxim, Carmen Tiseanu, Masood Sarwar, Dominique Luneau, Marius Andruh, Augustin M. Madalan, University of Bucharest, faculty of chemistry, Inorganic Chemistry Laboratory, National Institute for Lasers, Plasma, and Radiation Physics - INFLPR (ROMANIA), Laboratoire national des champs magnétiques intenses - Grenoble (LNCMI-G), Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, Institute of Physical Chemistry 'Ilie Murgulescu' Romanian Academy (ICF), Laboratoire des Multimatériaux et Interfaces (LMI), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chimie, Ingénierie Moléculaire et Matériaux d'Angers (CIMMA), Université d'Angers (UA)-Centre National de la Recherche Scientifique (CNRS), Institut für Anorganishe Chemie (INSTITUT FüR ANORGANISHE CHEMIE), Institut für Anorganische Chemie der Karlsruhe, Engesserstrasse Geb., Coordination Chemistry Laboratory, Institute of Physical Chemistry, Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Université Joseph Fourier - Grenoble 1 (UJF)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), and Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)
Subjects: Lanthanide, Photoluminescence, 010405 organic chemistry, Ligand, Chemistry, Metal ions in aqueous solution, Antenna effect, General Chemistry, Crystal structure, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Ion, Crystallography, Materials Chemistry, [CHIM]Chemical Sciences, Luminescence, ComputingMilieux_MISCELLANEOUS
Abstract: International audience; Sixteen new 3d–4f binuclear complexes have been obtained using two Schiff-base ligands, Hvalampy and Hvalaepy, derived from the reaction of o-vanillin and 2-aminomethyl-pyridine or 2-(2-aminoethyl)-pyridine, respectively. Hvalaepy ligand: [Zn(valaepy)2Sm(O2NO)3]·CH3CN 1; [Ni(valaepy)2Eu(O2NO)3(H2O)]·CH3CN 2; [Ni(valaepy)2Gd(O2NO)3(H2O)]·CH3CN 3; [Ni(valaepy)2Dy(O2NO)3(H2O)]·CH3CN 4; [Ni(valaepy)2Ho(O2NO)3(H2O)]·CH3CN 5; [Cu(valaepy)2Eu(O2NO)3]·CH3CN 6; [Cu(valaepy)2Gd(O2NO)3]·CH3CN 7; Hvalampy ligand: [Zn(valampy)2Pr(O2NO)3]·CH3CN 8, [Zn(valampy)2Sm(O2NO)3]·CH3CN 9; [Zn(valampy)2Gd(O2NO)3]·CH3CN 10; [Zn(valampy)2Tb(O2NO)3]·CH3CN 11; [Zn(valampy)2Dy(O2NO)3]·CH3CN 12; [Zn(valampy)2Eu(O2NO)3]·CH3CN 13; [Ni(valampy)2La(O2NO)3(H2O)2]·2H2O 14, [Ni(valampy)2Sm(O2NO)3(H2O)2]·2H2O 15; [Ni(valampy)2Eu(O2NO)3(H2O)]·2CH3CN 16. The crystal structures of the sixteen compounds can be described as resulting from the coordination of two valaepy− (or valampy−) ligands to the 3d metal ions through two phenoxo oxygen atoms and nitrogen atoms, arising from the pyridyl and azomethynic groups. In all these compounds the 3d and 4f metal ions are bridged by the phenoxo oxygen atoms. The comparative analysis of the crystal structures shows several differences, which arise mainly from the stereochemical preference of the 3d metal ions. These ions arrange the two organic ligands in positions that favour or not the coordination of the methoxy groups to the lanthanide ions. The magnetic properties of compounds 2, 3, 4, 5, 7, 14, 15, and 16 have been investigated. The exchange interactions between NiII and GdIII in 3, and between CuII and GdIII in 7 were found to be ferromagnetic (JNiGd = 1.56 cm−1; JCuGd = 4.94 cm−1; H = −JSGdSM). For the 3d–4f binuclear complexes derived from the Hvalampy ligand (namely 8–13) the photoluminescence (PL) properties were investigated in the Vis spectral region. The results provide evidence for the relatively stronger antenna effect in 9 and 11 compared to 8, 12 and 13.
Published: 2013
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26. Low temperature Raman spectra of cyanobutadiyne (HC5N)

Author: Michał Turowski, Nathalie Piétri, Adam Wasiak, Isabelle Couturier-Tamburelli, Marcin Gronowski, Claudine Crépin, Robert Kołos, Stéphane Douin, Institut des Sciences Moléculaires d'Orsay (ISMO), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Institute of Physical Chemistry, Polska Akademia Nauk = Polish Academy of Sciences (PAN), Spectrométries et Dynamique Moléculaires, Physique des interactions ioniques et moléculaires (PIIM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Institute of physical chemistry, and Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11)
Subjects: Argon, Physics::Instrumentation and Detectors, 010405 organic chemistry, Chemistry, Matrix isolation, Analytical chemistry, Infrared spectroscopy, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Molecular physics, Spectral line, 0104 chemical sciences, Matrix (chemical analysis), symbols.namesake, symbols, [CHIM]Chemical Sciences, Physics::Chemical Physics, Raman spectroscopy, Phosphorescence, Spectroscopy, Solid film
Abstract: WOS:000308855000037; International audience; Low temperature Raman scattering spectra of cyanobutadiyne, either condensed from the vapour as a solid film, or isolated in a cryogenic argon matrix, have been measured - leading to the identification of all vibrational fundamentals, together with several overtones and combination modes. The analysis is based on previous experimental data, including the vibrationally resolved phosphorescence spectra, and on the comparison to available theoretical predictions. (C) 2012 Elsevier B.V. All rights reserved.
Published: 2012
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27. Threshold photoelectron spectroscopy of the methyl radical isotopomers, CH3, CH2D, CHD2 and CD3: synergy between VUV synchrotron radiation experiments and explicitly correlated coupled cluster calculations

Author: Peter Botschwina, Stéphane Douin, Bastian Noller, Bérenger Gans, Gustavo A. Garcia, Jan Zabka, Patrick Hemberger, Christian Alcaraz, Luiz A. Vieira Mendes, Héloïse Soldi-Lose, Mohamed Elhanine, Barbara Cunha de Miranda, Ingo Fischer, Séverine Boyé-Péronne, Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Paul Scherrer Institut (PSI), Paul Scherrer Institute (PSI), Department of Applied Physics and Photonics [Brussels] (TONA), Vrije Universiteit Brussel (VUB), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Moléculaires d'Orsay (ISMO), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Universidade Federal Fluminense [Rio de Janeiro] (UFF), J. Heyrovský Institute of Physical Chemistry, J. Heyrovsky Institute of Physical Chemistry, Institute of Physical Chemistry, University of Göttingen - Georg-August-Universität Göttingen, and Georg-August-University [Göttingen]
Subjects: [PHYS]Physics [physics], 010304 chemical physics, Chemistry, Infrared spectroscopy, Methyl radical, Synchrotron radiation, Configuration interaction, Photon energy, 010402 general chemistry, 7. Clean energy, 01 natural sciences, 0104 chemical sciences, Isotopomers, chemistry.chemical_compound, Coupled cluster, X-ray photoelectron spectroscopy, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Physics::Chemical Physics, Physical and Theoretical Chemistry, Atomic physics
Abstract: Threshold photoelectron spectra (TPES) of the isotopomers of the methyl radical (CH(3), CH(2)D, CHD(2), and CD(3)) have been recorded in the 9.5-10.5 eV VUV photon energy range using third generation synchrotron radiation to investigate the vibrational spectroscopy of the corresponding cations at a 7-11 meV resolution. A threshold photoelectron-photoion coincidence (TPEPICO) spectrometer based on velocity map imaging and Wiley-McLaren time-of-flight has been used to simultaneously record the TPES of several radical species produced in a Ar-seeded beam by dc flash-pyrolysis of nitromethane (CH(x)D(y)NO(2), x + y = 3). Vibrational bands belonging to the symmetric stretching and out-of-plane bending modes have been observed and P, Q, and R branches have been identified in the analysis of the rotational profiles. Vibrational configuration interaction (VCI), in conjunction with near-equilibrium potential energy surfaces calculated by the explicitly correlated coupled cluster method CCSD(T*)-F12a, is used to calculate vibrational frequencies for the four radical isotopomers and the corresponding cations. Agreement with data from high-resolution IR spectroscopy is very good and a large number of predictions is made. In particular, the calculated wavenumbers for the out-of-plane bending vibrations, nu(2)(CH(3)(+)) = 1404 cm(-1), nu(4)(CH(2)D(+)) = 1308 cm(-1), nu(4)(CHD(2)(+)) = 1205 cm(-1), and nu(2)(CD(3)(+)) = 1090 cm(-1), should be accurate to ca. 2 cm(-1). Additionally, computed Franck-Condon factors are used to estimate the importance of autoionization relative to direct ionization. The chosen models globally account for the observed transitions, but in contrast to PES spectroscopy, evidence for rotational and vibrational autoionization is found. It is shown that state-selected methyl cations can be produced by TPEPICO spectroscopy for ion-molecule reaction studies, which are very important for the understanding of the planetary ionosphere chemistry.
Published: 2010
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28. Reaction Networks for Interstellar Chemical Modelling: Improvements and Challenges

Author: Jean-Christophe Loison, Ian W. M. Smith, Wolf D. Geppert, Jürgen Troe, Karin I. Öberg, Harold Linnartz, Eric Herbst, Valentine Wakelam, Pascal Pernot, Marcelino Agúndez, Evelyne Roueff, Herma M. Cuppen, D. Talbi, AMOR 2010, Laboratoire d'astrodynamique, d'astrophysique et d'aéronomie de bordeaux (L3AB), Université Sciences et Technologies - Bordeaux 1-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Sciences et Technologies - Bordeaux 1-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Observatoire aquitain des sciences de l'univers (OASU), Université Sciences et Technologies - Bordeaux 1-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Laboratoire d'Astrophysique de Bordeaux [Pessac] (LAB), Université de Bordeaux (UB)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Bordeaux (UB), Ohio State University [Columbus] (OSU), Institute of Physical Chemistry, University of G¨ottingen, Georg-August-University [Göttingen], Laboratoire Univers et Théories (LUTH (UMR_8102)), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, PSL Research University (PSL)-PSL Research University (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Radboud university [Nijmegen], Laboratoire Univers et Particules de Montpellier (LUPM), Université de Montpellier (UM)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Laboratoire d'Astrophysique de Bordeaux [Pessac] (LAB), Université de Bordeaux (UB)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Observatoire aquitain des sciences de l'univers (OASU), Université Sciences et Technologies - Bordeaux 1-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Université Sciences et Technologies - Bordeaux 1, Institute of Physical Chemistry, Georg-August-Universität Göttingen, Laboratoire de Chimie Physique, Centre Universitaire Paris-Sud-Centre National de la Recherche Scientifique (CNRS), Université Paris-Sud - Paris 11 (UP11), Groupe de Recherche en Astronomie et Astrophysique du Languedoc (GRAAL), Université Montpellier 2 - Sciences et Techniques (UM2)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), University chemical laboratories, University Chemical Laboratories, Institut für Physikalische Chemie [Göttingen], Max-Planck-Institut für Biophysikalische Chemie - Max Planck Institute for Biophysical Chemistry [Göttingen], Max-Planck-Gesellschaft, Stockholm University (Department of Physics), Stockholm University, Sackler laboratory for Astrophysics, Leiden Observatory [Leiden], Universiteit Leiden [Leiden]-Universiteit Leiden [Leiden], Harvard-Smithsonian Center for Astrophysics (CfA), Smithsonian Institution-Harvard University [Cambridge], Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Moléculaires (ISM), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Hydrogen, chemistry.chemical_element, FOS: Physical sciences, Astrophysics, 010402 general chemistry, 01 natural sciences, Physics, Extraterrestrial Physics, Space Sciences, Astrophysics and Astroparticles, Planetology, Aerospace Technology and Astronautics, 0103 physical sciences, Radiative transfer, Astrochemistry, Reaction rate coefficients, Gas-phase chemistry, Grain-surface chemistry, Chemical modelling, Uncertainty propagation, Sensitivity analysis, 010303 astronomy & astrophysics, Dissociative recombination, ComputingMilieux_MISCELLANEOUS, Astrophysics::Galaxy Astrophysics, Cosmic dust, Molecular cloud, Astronomy and Astrophysics, Circumstellar envelope, Astrophysics - Astrophysics of Galaxies, Accretion (astrophysics), 0104 chemical sciences, Interstellar medium, [PHYS.ASTR.GA]Physics [physics]/Astrophysics [astro-ph]/Galactic Astrophysics [astro-ph.GA], chemistry, Space and Planetary Science, Astrophysics of Galaxies (astro-ph.GA), [SDU.ASTR.GA]Sciences of the Universe [physics]/Astrophysics [astro-ph]/Galactic Astrophysics [astro-ph.GA], [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph]
Abstract: We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes -- ion-neutral reactions, neutral-neutral reactions, radiative association, and dissociative recombination -- is reviewed. Emphasis is placed on those reactions that have been identified, by sensitivity analyses, as 'crucial' in determining the predicted abundances of the species observed in the interstellar medium. These sensitivity analyses have been carried out for gas-phase models of three representative, molecule-rich, astronomical sources: the cold dense molecular clouds TMC-1 and L134N, and the expanding circumstellar envelope IRC +10216. Our review has led to the proposal of new values and uncertainties for the rate coefficients of many of the key reactions. The impact of these new data on the predicted abundances in TMC-1 and L134N is reported. Interstellar dust particles also influence the observed abundances of molecules in the interstellar medium. Their role is included in gas-grain, as distinct from gas-phase only, models. We review the methods for incorporating both accretion onto, and reactions on, the surfaces of grains in such models, as well as describing some recent experimental efforts to simulate and examine relevant processes in the laboratory. These efforts include experiments on the surface-catalysed recombination of hydrogen atoms, on chemical processing on and in the ices that are known to exist on the surface of interstellar grains, and on desorption processes, which may enable species formed on grains to return to the gas-phase., Comment: Accepted for publication in Space Science Reviews
Published: 2010
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29. A new approach towards ferromagnetic conducting materials based on TTF-containing polynuclear complexes

Author: Yann Le Gal, Lahcène Ouahab, Stéphane Golhen, Fabrice Pointillart, Konstantin S. Gavrilenko, Olivier Cador, Sergey V. Kolotilov, Organométalliques: Matériaux et Catalyse, Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-L.V. Pisarzhevskii Institute of Physical Chemistry, National Academy of Sciences of Ukraine (NASU)-National Academy of Sciences of Ukraine (NASU), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Organométalliques et Matériaux Inorganiques, L.V. Pisarzhevskii Institute of Physical Chemistry, National Academy of Sciences of Ukraine (NASU), CNRS-NAS of Ukraine, EU through MAGMANet, Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-L.V. Pisarzhevskii Institute of Physical Chemistry, and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Schiff base, 010405 organic chemistry, Stereochemistry, Intermolecular force, Ionic bonding, General Chemistry, Crystal structure, [CHIM.CATA]Chemical Sciences/Catalysis, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, Metathesis, 01 natural sciences, 0104 chemical sciences, Perchlorate, chemistry.chemical_compound, Crystallography, chemistry, Materials Chemistry, Antiferromagnetism, Molecule
Abstract: International audience; Five complexes containing binuclear cation [Cu2(LH)2]2+ (LH2 = 1 : 2 Schiff base of 1,3-diaminobenzene and butanedione monoxime) were prepared and characterized. Metathesis of one perchlorate anion in [Cu2(LH)2(H2O)2](ClO4)2 (1) by anionic TTF-carboxylate (TTF-CO2−) leads to the complex [Cu2(LH)2(CH3OH)2](TTF-CO2)(ClO4)*H2O (2). Reactions of 1 with substituted pyridines bipy, dpe and TTF-CH = CH-py result in formation of the complexes {[Cu2(LH)2(bipy)](ClO4)2}n*2nH2O (3), [Cu2(LH)2(dpe)2](ClO4)2*2CH3OH (4) and [Cu2(LH)2(TTF-CH = CH-py)(H2O)](ClO4)2*1.5H2O (5), where bipy = 4,4′-bipyridine, dpe = trans-(4-pyridyl)-1,2-ethylene and TTF-CH = CH-py = 1-(2-tetrathiafulvalenyl)-2-(4-pyridyl)ethylene. Whereas complex 2 is built from discrete ionic particles (with rather long Cu-S contacts), compounds 1 and 3 contain 1D polymeric chains, in which structural units are bonded through Cu-O bonds or through bridging bipy molecule, respectively. Dinuclear complexes 4 and 5 are linked though π-stacking of dpe or TTF-CH = CH-py, respectively. All complexes are characterized by dominating ferromagnetic behavior with J values in the range from +9.92(8) cm−1 to +13.4(2) cm−1 for Hamiltonian H = -JS1S2. Magnetic properties of the compounds, containing stacks of aromatic molecules in crystal structures (4 and 5), correspond to ferromagnetic intradimer and antiferromagnetic intermolecular interactions (zJ′ = −0.158(3) and −0.290(2) cm−1, respectively). It was found that TTF-CH = CH-py ligand in [Cu2(LH)2(TTF-CH = CH-py)(H2O)]2+ could be electrochemically oxidized to cation-radical form in the solution.
Published: 2010
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30. Synthesis of meso-polyphosphorylporphyrins and example of self-assembling

Author: Aslan Yu. Tsivadze, Yulia G. Gorbunova, Roger Guilard, Yoann Rousselin, A. G. Bessmertnykh, Christine Stern, Yulia Yu. Enakieva, A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] (RAS), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC), ARCUS, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] ( RAS ), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), and Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS )
Subjects: Metalloporphyrins, Supramolecular chemistry, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, Coupling reaction, supramolecular chemistry, chemistry.chemical_compound, [ CHIM.OTHE ] Chemical Sciences/Other, Self assembling, Polymer chemistry, Organic chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, ComputingMilieux_MISCELLANEOUS, Molecular Structure, 010405 organic chemistry, Organic Chemistry, [ CHIM.COOR ] Chemical Sciences/Coordination chemistry, Porphyrin, Phosphonate, self-assembling, 0104 chemical sciences, 3. Good health, Zinc, chemistry, phosphonate, [CHIM.OTHE]Chemical Sciences/Other, porphyrin, Palladium
Abstract: Pd-catalyzed coupling reactions have been used to prepare meso-phosphorylporphyrins. A 2D metal-organic network formed via P horizontal lineO...Zn axial supramolecular coordination of 5,15-bis(diethoxyphosphoryl)-10,20-diphenylporphyrin is the first example of a 2D framework based on phosphorylporphyrin derivatives.
Published: 2009
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31. Supramolecular chemistry of metalloporphyrins

Author: Aslan Yu. Tsivadze, Christine Stern, Irina P. Beletskaya, Roger Guilard, Vladimir S. Tyurin, Lomonosov Moscow State University ( MSU ), Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] ( RAS ), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), Lomonosov Moscow State University (MSU), A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] (RAS), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), and Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC)
Subjects: 010405 organic chemistry, Chemistry, Supramolecular chemistry, review, Nanotechnology, General Chemistry, 010402 general chemistry, Crystal engineering, 01 natural sciences, supramolecular chemistry, 0104 chemical sciences, [ CHIM.OTHE ] Chemical Sciences/Other, [CHIM.OTHE]Chemical Sciences/Other, application, ComputingMilieux_MISCELLANEOUS, metalloporphyrin
Abstract: International audience
Published: 2009
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32. Proton-Coupled Oxygen Reduction At Liquid-Liquid Interfaces Catalyzed By Cobalt Porphine

Author: Manuel A. Méndez, Fei Li, Mustafa Ersoz, Tony Khoury, Hubert H. Girault, Bin Su, Jean-Michel Barbe, Zdenek Samec, Claude P. Gros, Imren Hatay, Ecole Polytechnique Fédérale de Lausanne ( EPFL ), Selcuk University, Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of Czech Republic, Czech Academy of Sciences [Prague] ( ASCR ), Ecole Polytechnique Fédérale de Lausanne (EPFL), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC), Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences (HIPC / CAS), and Czech Academy of Sciences [Prague] (CAS)
Subjects: Metalloporphyrins, Inorganic chemistry, chemistry.chemical_element, Electrons, Electron donor, 02 engineering and technology, Electrolyte, 010402 general chemistry, 01 natural sciences, 7. Clean energy, Biochemistry, Catalysis, Electron Transport, [ CHIM.CATA ] Chemical Sciences/Catalysis, Electron transfer, chemistry.chemical_compound, Scanning electrochemical microscopy, Colloid and Surface Chemistry, Electrochemistry, porphyrine, ITIES, Voltammetry, ComputingMilieux_MISCELLANEOUS, dioxygen reduction, Aqueous solution, Electric Conductivity, Water, biphasic system, [CHIM.CATA]Chemical Sciences/Catalysis, General Chemistry, Hydrogen-Ion Concentration, 021001 nanoscience & nanotechnology, cobalt, 0104 chemical sciences, Oxygen, Kinetics, chemistry, Thermodynamics, Protons, 0210 nano-technology, Oxidation-Reduction, Cobalt
Abstract: Cobalt porphine (CoP) dissolved in the organic phase of a biphasic system is used to catalyze O(2) reduction by an electron donor, ferrocene (Fc). Using voltammetry at the interface between two immiscible electrolyte solutions (ITIES), it is possible to drive this catalytic reduction at the interface as a function of the applied potential difference, where aqueous protons and organic electron donors combine to reduce O(2). The current signal observed corresponds to a proton-coupled electron transfer (PCET) reaction, as no current and no reaction can be observed in the absence of either the aqueous acid, CoP, Fc, or O(2).
Published: 2009
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33. Synthesis of 1,3-bis(trimethylcyclam) and 1,3-bis(trimethylcyclen) substituted benzenes

Author: Anton V. Shukhaev, Alexei D. Averin, Irina P. Beletskaya, Alexei K. Buryak, Franck Denat, Roger Guilard, Lomonosov Moscow State University (MSU), A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] (RAS), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC), Lomonosov Moscow State University ( MSU ), Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] ( RAS ), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), and Stern, Christine
Subjects: 010405 organic chemistry, Ligand, Pd catalysis, [CHIM.ORGA]Chemical Sciences/Organic chemistry, Organic Chemistry, amination, [CHIM.ORGA] Chemical Sciences/Organic chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Analytical Chemistry, aryl halides, chemistry.chemical_compound, chemistry, tetraazamacrocycles, [ CHIM.ORGA ] Chemical Sciences/Organic chemistry, Organic chemistry, Benzene, Phosphine, Stoichiometry, Amination, ComputingMilieux_MISCELLANEOUS, BINAP
Abstract: Pd-catalyzed amination of 1,3-dibromobenzene with N,N',N''-trimethylcyclam and N,N',N''-trimethylcyclen provided corresponding 1,3-bis(tetraazamacrocyclic) derivatives of benzene in 25-32% yields. The dependence of the products yields on the phosphine ligand applied (BINAP, DavePHOS) as well as on the stoichiometry of starting compounds was established. Scope and limitations for the synthesis of N-phenyl and N-(3-bromophenyl) derivatives of trimethylcyclam and trimethylcyclen were demonstrated.
Published: 2009

34. Streaming Potential in Cylindrical Pores of Poly(ethylene terephthalate) Track-Etched Membranes: Variation of Apparent ζ Potential with Pore Radius

Author: V. D. Sobolev, Vladimir V. Berezkin, Vitaly I. Volkov, Philippe Dejardin, Elena N. Vasina, Institut Européen des membranes (IEM), Université de Montpellier (UM)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS), Department of Technical Cybernetics, Samara State University, Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM), A. V. Shubnikov Institute of Crystallography (IC RAS), Russian Academy of Sciences [Moscow] (RAS), Institute of Physical Chemistry of the RAS, and Karpov Institute of Physical Chemistry
Subjects: Ion beam, Chemistry, Mordançage, Analytical chemistry, Mineralogy, Resonance, Conductance, Ionic bonding, 02 engineering and technology, Surfaces and Interfaces, Radius, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Streaming current, 0104 chemical sciences, Membrane, Electrochemistry, [CHIM]Chemical Sciences, General Materials Science, 0210 nano-technology, Spectroscopy, ComputingMilieux_MISCELLANEOUS
Abstract: Streaming potential variation with pressure measured through poly(ethylene terephthalate) track-etched membranes of different pore sizes led to the determination of an apparent interfacial potential zetaa in the presence of 10-2 M KCl. The variation of zetaa with the pore radius r0 is interpreted by (i) the electric double layer overlap effect and (ii) the presence of a conductive gel layer. We propose a method which integrates both effects by assuming a simple model for the conductive gel at the pore wall. We observed the following three domains of pore size: (i) r0 > 70 nm, where surface effects are negligible; (ii) approximately 17 nm < r0 < 70 nm, where the pore/solution interface could be described as a conductive gel of thickness around 1 nm; (iii) r0 < approximately 17 nm, which corresponds to the region strongly damaged by the ion beam and is not analyzed here. The first one (zeta = -36.2 mV) corresponds to the raw material when etching has completely removed the ion beam predamaged region, which corresponds to the second intermediate domain (zeta = -47.3 mV). There the conductance of the gel layer deduced from the treatment of streaming potential data was found to be compatible with the number of ionic sites independently determined by the electron spin resonance technique.
Published: 2005
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35. Electroactive ceramic carbon electrode modified with ionic liquid

Author: Ewa Rozniecka, Laurent Gaillon, Juliette Sirieix-Plenet, Marcin Opallo, Galyna Shul, Laboratoire d'Electrochimie et de Chimie Analytique (LECA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS), Institute of Physical Chemistry, Institute of Physical chemistry, and Institue of Physical Chemistry
Subjects: Working electrode, Cyclic voltammetry, Standard hydrogen electrode, Inorganic chemistry, 02 engineering and technology, Ionic liquid, 010402 general chemistry, 7. Clean energy, 01 natural sciences, Reference electrode, lcsh:Chemistry, Quinhydrone electrode, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, Electrochemistry, Redox reaction, Sol-gel, Chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, lcsh:Industrial electrochemistry, lcsh:QD1-999, Saturated calomel electrode, Palladium-hydrogen electrode, Carbon ceramic electrode, 0210 nano-technology, Electrode potential, lcsh:TP250-261
Abstract: The electrode based on silicate carbon composite material was modified with redox probe (t-butylferrocene) solution in ionic liquid (1-butyl-3-methylimidazolium hexafluorophosphate or 1-decyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide). After immersion into an aqueous solution it was studied by cyclic voltammetry. It exhibits electrochemical signal connected with electrode reaction of the redox probe dissolved in ionic liquid. The heterogeneous structure of electrode material enhances substantially efficiency of the electrode process in comparison to the drop deposited on flat electrode surface. The midpeak potential depends on the hydrophobicity of the anion present in the aqueous solution indicating significant contribution of anion injection into the ionic liquid following the electron transfer. The efficiency of the electrode process is much larger than that of similar electrode modified with the redox probe solution in less viscous organic polar solvent. Keywords: Carbon ceramic electrode, Ionic liquid, Redox reaction, Sol–gel, Cyclic voltammetry
Published: 2005
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36. Synthesis, crystal structure, magnetic, spectroscopic, and theoretical investigations of two new nitronyl-nitroxide complexes

Author: Céline Pichon, Jean-Pascal Sutter, Mihaela Hillebrand, Mihai Răducă, Marius Andruh, Sergiu Calancea, Teodora Mocanu, Gabriela Ionita, Cristian Andrei Spinu, University of Bucharest (UniBuc), Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institute of Physical Chemistry 'Ilie Murgulescu' Romanian Academy (ICF), State University of Moldova, Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Nitroxide mediated radical polymerization, Crystal structure, 010402 general chemistry, 010403 inorganic & nuclear chemistry, 01 natural sciences, EPR spectra, 0104 chemical sciences, 3. Good health, Nitrophenol, chemistry.chemical_compound, Crystallography, chemistry, Magnetic properties, Zinc complexes, [CHIM.CRIS]Chemical Sciences/Cristallography, Materials Chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Nitronyl-nitroxide ligands, Physical and Theoretical Chemistry, Nickel complexes
Abstract: International audience; Two mononuclear complexes [(Et3NH)[M(hfac)2L] (M = Ni, 1; Zn, 2) have been synthesized using a nitronyl-nitroxide radical substituted nitrophenol, that is 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide-1-oxyl, HL, as a proligand. The crystal structures of 1 and 2 have been solved and indicate an octahedral coordination geometry of the metal ions. The magnetic behavior for 1 is characterized by a strong antiferromagnetic metal–radical interaction (J = −351 ± 1 cm−1; H = −JSNiSRad). This exchange interaction was rationalized by DFT calculations. The EPR spectra recorded in both solution and solid state at 120 K confirm the S = ½ ground state for 1.
Published: 2021
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37. Environmental Control of Single‐Molecule Junction Evolution and Conductance: A Case Study of Expanded Pyridinium Wiring

Author: Gábor Mészáros, Philippe P. Lainé, Jakub Šebera, Viliam Kolivoška, Štěpánka Nováková Lachmanová, Magdaléna Hromadová, Jindřich Gasior, Grégory Dupeyre, J. Heyrovský Institute of Physical Chemistry of the ASCR, Czech Academy of Sciences [Prague] (CAS), Division of Livestock Sciences, Universität für Bodenkultur Wien [Vienne, Autriche] (BOKU), Interfaces, Traitements, Organisation et Dynamique des Systèmes (ITODYS (UMR_7086)), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP)
Subjects: expanded pyridiniums, Materials science, 02 engineering and technology, Substrate (electronics), 010402 general chemistry, 01 natural sciences, Catalysis, law.invention, chemistry.chemical_compound, law, Water environment, [CHIM]Chemical Sciences, Molecule, ComputingMilieux_MISCELLANEOUS, Research Articles, 010405 organic chemistry, Conductance, Molecular electronics, General Medicine, General Chemistry, 021001 nanoscience & nanotechnology, solvent gating, 0104 chemical sciences, chemistry, Chemical physics, single-molecule conductance, scanning tunneling microscopy, Pyridinium, Molecular Electronics, Scanning tunneling microscope, 0210 nano-technology, Break junction, Research Article
Abstract: Environmental control of single‐molecule junction evolution and conductance was demonstrated for expanded pyridinium molecules by scanning tunneling microscopy break junction method and interpreted by quantum transport calculations including solvent molecules explicitly. Fully extended and highly conducting molecular junctions prevail in water environment as opposed to short and less conducting junctions formed in non‐solvating mesitylene. A theoretical approach correctly models single‐molecule conductance values considering the experimental junction length. Most pronounced difference in the molecular junction formation and conductance was identified for a molecule with the highest stabilization energy on the gold substrate confirming the importance of molecule–electrode interactions. Presented concept of tuning conductance through molecule–electrode interactions in the solvent‐driven junctions can be used in the development of new molecular electronic devices., Single‐molecule junction conductance can be efficiently tuned by solvent environment. A series of expanded pyridinium molecular wires gave higher conductance with fully extended junction geometries in solvating water environment as opposed to mesitylene solvent. Environmental control efficiently operates the molecule–electrode interactions.
Published: 2021
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38. Solvothermal and mechanochemical intercalation of Cu into La2O2S2 enabled by the redox reactivity of (S2)2− pairs

Author: Catherine Guillot-Deudon, Gwladys Steciuk, Etienne Janod, Isabelle Braems, Laurent Cario, Stéphane Jobic, Benoit Corraze, Shunsuke Sasaki, Maria Teresa Caldes, Institut des Matériaux Jean Rouxel (IMN), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN), J. Heyrovský Institute of Physical Chemistry of the ASCR, and Czech Academy of Sciences [Prague] (CAS)
Subjects: Materials science, Intercalation (chemistry), 02 engineering and technology, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Redox, 0104 chemical sciences, Inorganic Chemistry, Metal, visual_art, Polymer chemistry, visual_art.visual_art_medium, Reactivity (chemistry), 0210 nano-technology, Ball mill
Abstract: International audience; Intercalation of Cu into layered polychalcogenide La2O2S2 was demonstrated to be viable both in solvothermal condition at 200 °C and mechanical ball milling at ambient temperature. This result evidences the soft-chemical nature of metal intercalation into layered polychalcogenides driven by redox reactivity of anionanion bonds.
Published: 2021
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39. Tetra-(benzo-24-crown-8)-phthalocyanines as a platform for supramolecular ensembles: Synthesis and interaction with viologen

Author: Yulia G. Gorbunova, Vadim V. Minin, Elena A. Ugolkova, Aslan Yu. Tsivadze, Nikolay N. Efimov, Jean Weiss, Evgeniya A. Safonova, Jennifer A. Wytko, A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences [Moscow] (RAS), Institut de Chimie de Strasbourg, Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), and N. S. Kurnakov Institute of General and Inorganic Chemistry (IGIC)
Subjects: chemistry.chemical_classification, biology, 010405 organic chemistry, Ligand, Supramolecular chemistry, Viologen, General Chemistry, 010402 general chemistry, biology.organism_classification, 01 natural sciences, 0104 chemical sciences, law.invention, Supramolecular assembly, chemistry.chemical_compound, chemistry, law, Polymer chemistry, medicine, Phthalocyanine, Tetra, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Electron paramagnetic resonance, Crown ether, medicine.drug
Abstract: The synthesis of a series of novel tetra-(benzo-24-crown-8)-phthalocyanines (Mg(II), Ni(II) and Co(II)) as well as a modified procedure for the free-base ligand and its Zn(II) and Cu(II) complexes are reported. The tendency of these phthalocyanines to undergo supramolecular cofacial dimerization induced by interaction with a viologen ([Formula: see text]-di(but-3-ynyl)-4,4[Formula: see text]-bipyridinium) was investigated by UV-vis absorption and EPR spectral studies in solution. The nature of the metal cation in phthalocyanine, the concentration, as well as the solvent all influenced the assembly processes.
Published: 2020
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40. Strain and Piezo-Doping Mismatch between Graphene Layers

Author: Martin Kalbac, Denis Machon, Alfonso San-Miguel, Félix Balima, Rémy Fulcrand, Alexis Forestier, G.S. Pinheiro, Colin Bousige, Spectroscopies optiques des matériaux verres, amorphes et à nanoparticules (SOPRANO), Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Luminescence (LUMINESCENCE), Laboratoire des Multimatériaux et Interfaces (LMI), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), (nano)Matériaux pour l'énergie (ENERGIE), Departamento de Física, Campus Ministro Petrônio Portella Bloco 03, Universidade Federal do Piauí, Universidade Federal do Piauí, Liquides et interfaces (L&I), J. Heyrovský Institute of Physical Chemistry of the ASCR, Czech Academy of Sciences [Prague] (CAS), Laboratoire Nanotechnologies et Nanosystèmes [Sherbrooke] (LN2), Université de Sherbrooke (UdeS)-École Centrale de Lyon (ECL), Université de Lyon-Université de Lyon-École supérieure de Chimie Physique Electronique de Lyon (CPE)-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon
Subjects: Materials science, Nitrogen, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, law.invention, Two dimensional materials, law, Doping, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], Physical and Theoretical Chemistry, Electronic properties, [PHYS]Physics [physics], Strain (chemistry), business.industry, Graphene, Bilayer, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, Modulation, Alcohols, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Optoelectronics, Layers, 0210 nano-technology, business
Abstract: International audience; Modulation of electronic properties of bilayer materials through the strain and doping mismatch between layers opens new opportunities in 2D material straintronics. We present here a new approach allowing to generate asymmetric strain or doping between layers and a method to quantify it using a supported isotopically labeled bilayer graphene studied by in situ Raman spectroscopy. Strain differences up to ∼0.1% between the two graphene layers have been obtained by applying pressures of up to 10 GPa with nonpolar solid environments. However, when immersed in a liquid polar environment, namely, a mixture of ethanol and methanol, a piezo-doping mismatch between layers is observed. This asymmetrical doping increases with pressure, leading to charge concentration differences between layers of the order of 1013 cm–2. Our approach thus allows disentangling strain and doping effects in high-pressure experiments evidencing the asymmetries of these phenomena and comforting isotopic bilayer graphene as a benchmark system for the study of asymmetric effects in devices or composite surfaces.
Published: 2020
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41. Electron Storage System Based on a Two-Way Inversion of Redox Potentials

Author: Ilaria Ciofini, Fabien Tuyèras, Magdaléna Hromadová, Štěpánka Nováková Lachmanová, Philippe P. Lainé, Christian Perruchot, Henri-Pierre Jacquot de Rouville, Philippe Ochsenbein, Grégory Dupeyre, Lubomír Pospíšil, Alexis Gosset, Hyacinthe Randriamahazaka, Romana Sokolová, Liam Wilbraham, Université de Paris, Laboratoire ITODYS, CNRS, F-75006 Paris, Institute of Chemistry for Life and Health Sciences (iCLeHS), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), J. Heyrovský Institute of Physical Chemistry of the ASCR, Czech Academy of Sciences [Prague] (CAS), Laboratoire de Chimie Inorganique et Matériaux Moléculaires (CIM2), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Sanofi-Aventis R&D, SANOFI Recherche, Institut de Chimie de Strasbourg, Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Interfaces, Traitements, Organisation et Dynamique des Systèmes (ITODYS (UMR_7086)), Université Paris Diderot - Paris 7 (UPD7)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Electronique et intelligence artificielle (UR ELAN), and Centre national du machinisme agricole, du génie rural, des eaux et forêts (CEMAGREF)
Subjects: [CHIM.ORGA]Chemical Sciences/Organic chemistry, Chemistry, General Chemistry, Electron, 010402 general chemistry, 01 natural sciences, Biochemistry, Inversion (discrete mathematics), Redox, Catalysis, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Solar energy harvesting, Electron storage, Colloid and Surface Chemistry, Chemical bond, Chemical physics, ComputerApplications_MISCELLANEOUS, [CHIM]Chemical Sciences, ComputingMilieux_MISCELLANEOUS
Abstract: International audience; Molecular-level multielectron handling toward electrical storage is a worthwhile approach to solar energy harvesting. Here, a strategy which uses chemical bonds as electron reservoirs is introduced to demonstrate the new concept of "structronics" (a neologism derived from "structure" and "electronics"). Through this concept, we establish, synthesize, and thoroughly study two multicomponent "super-electrophores": 1,8-dipyridyliumnaphtha-lene, 2, and its N,N-bridged cyclophane-like analogue, 3. Within both of them, a covalent bond can be formed and subsequently broken electrochemically. These superelectrophores are based on two electrophoric (pyridinium) units that are, on purpose, spatially arranged by a naphthalene scaffold. A key characteristic of 2 and 3 is that they possess a LUMO that develops through space as the result of the interaction between the closely positioned electrophoric units. In the context of electron storage, this "super-LUMO" serves as an empty reservoir, which can be filled by a two-electron reduction, giving rise to an elongated C−C bond or "super-HOMO". Because of its weakened nature, this bond can undergo an electrochemically driven cleavage at a significantly more anodicyet accessiblepotential, thereby restoring the availability of the electron pair (reservoir emptying). In the representative case study of 2, an inversion of potential in both of the two-electron processes of bond formation and bond-cleavage is demonstrated. Overall, the structronic function is characterized by an electrochemical hysteresis and a chemical reversibility. This structronic superelectrophore can be viewed as the three-dimensional counterpart of benchmark methyl viologen (MV).
Published: 2020
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42. High-Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Development Research

Author: Anass Benayad, Fuzhan Rahmanian, Diddo Diddens, Martin Winter, Christian Wölke, Yuyoung Shin, Peng Yan, Helge S. Stein, Andreas Heuer, Frédéric Le Cras, Anand Narayanan Krishnamoorthy, Maxime Legallais, Isidora Cekic-Laskovic, Moumita Maiti, Département des Technologies des NanoMatériaux (DTNM), Laboratoire d'Innovation pour les Technologies des Energies Nouvelles et les nanomatériaux (LITEN), Institut National de L'Energie Solaire (INES), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Institut National de L'Energie Solaire (INES), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS), Forschungszentrum Jülich GmbH | Centre de recherche de Juliers, Helmholtz-Gemeinschaft = Helmholtz Association, Institute of Physical Chemistry & MEET Battery Research Centre, Département de l'électricité et de l'hydrogène dans les transports (DEHT), Helmholtz Institute Ulm (HIU), European Project: 957189,BIG-MAP, European Project: 957213,BATTERY 2030PLUS, Centre National de la Recherche Scientifique (CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de L'Energie Solaire (INES), and Centre National de la Recherche Scientifique (CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)
Subjects: Materials science, [CHIM.ORGA]Chemical Sciences/Organic chemistry, Renewable Energy, Sustainability and the Environment, business.industry, Interface (computing), Chemistry & allied sciences, Battery electrolyte, [CHIM.MATE]Chemical Sciences/Material chemistry, 02 engineering and technology, Electrolyte, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation, 01 natural sciences, 0104 chemical sciences, ddc:050, Development (topology), ddc:540, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], General Materials Science, 0210 nano-technology, Process engineering, business, Throughput (business)
Abstract: International audience; The timely arrival of novel materials plays a simultaneous key and critical role in bringing advances to our society as the pace at which major technological breakthroughs take place is usually dictated by the discovery rate at which novel materials are identified within the chemical space. High throughput experimentation and computation strategy, now widely considered as a watershed in accelerating the discovery and optimization of novel materials in virtually every field, enables simultaneous screening, synthesis and characterization of large arrays of different material classes towards identification of the lead candidates for given system and targeted application. However, the ability to acquire data, through the continued advancement of automation platforms and workflows especially in the field of battery research and development, often outpaces the ability to optimally leverage obtained data for improved decision making. Closing this gap inevitably calls for adapted algorithms, development of reliable predictive models and enhanced integration with machine learning (ML), deep learning (DL) and artificial intelligence (AI). This Review aims to highlight state-of-the-art achievements along with an assessment of current and future challenges as well as resulting perspectives towards accelerated development of advanced battery electrolytes and their interfaces.
Published: 2022
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43. A Luminescent, Water-Soluble Ir(III) Complex as a Potential Photosensitizer for Two-Photon Photodynamic Therapy

Author: Elisabeta I. Szerb, Sharmistha Chatterjee, Massimo La Deda, Giovanna Palermo, Lucie Sancey, Giuseppe Strangi, Loredana Ricciardi, Institute of Physical Chemistry 'Ilie Murgulescu' Romanian Academy (ICF), Università della Calabria [Arcavacata di Rende] (Unical), CNR Istituto di Nanotecnologia (NANOTEC), Consiglio Nazionale delle Ricerche [Roma] (CNR), Institute for Advanced Biosciences / Institut pour l'Avancée des Biosciences (Grenoble) (IAB), Centre Hospitalier Universitaire [Grenoble] (CHU)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Etablissement français du sang - Auvergne-Rhône-Alpes (EFS)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), Case Western Reserve University [Cleveland], Sancey, Lucie, CNR-NANOTEC, Licryl-UOS Cosenza & CEMIF.Cal [Cosenza, Italy] (Department of Physics), and University of Calabria [Cosenza, Italy]
Subjects: Technology, time-resolved luminescence spectroscopy, QH301-705.5, [CHIM.THER] Chemical Sciences/Medicinal Chemistry, QC1-999, 02 engineering and technology, [CHIM.THER]Chemical Sciences/Medicinal Chemistry, 010402 general chemistry, 01 natural sciences, two-photon photodynamic therapy, cyclometalated Ir(III) complexes, [CHIM]Chemical Sciences, General Materials Science, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Biology (General), Instrumentation, QD1-999, Fluid Flow and Transfer Processes, Process Chemistry and Technology, Physics, General Engineering, [SDV.SP]Life Sciences [q-bio]/Pharmaceutical sciences, [CHIM.COOR] Chemical Sciences/Coordination chemistry, 021001 nanoscience & nanotechnology, Engineering (General). Civil engineering (General), 0104 chemical sciences, Computer Science Applications, [SDV.SP] Life Sciences [q-bio]/Pharmaceutical sciences, Chemistry, TA1-2040, 0210 nano-technology
Abstract: This work reports the study of two-photon induced properties of a highly luminescent cyclometalated Ir(III) complex, [Ir(ppy)2(en)] OOCCH3 (1), ppy = 2-phenylpyridine, en = ethylenediamine. Steady-state and time-resolved fluorescence measurements were performed by exciting 1 at the biologically relevant wavelength of 800 nm, whereas, the generation of singlet oxygen (1O2) was evaluated using 9,10-Anthracenediyl-bis(methylene)dimalonic acid (ABDA) as a detection probe. Preliminary in vitro experiments with U87-MG cells were performed, showing the potential of this compound as a two-photon photodynamic therapy (2P-PDT) agent at NIR wavelengths.
Published: 2021
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44. Molecularly imprinted polymer nanoparticles-based electrochemical chemosensors for selective determination of cilostazol and its pharmacologically active primary metabolite in human plasma

Author: Franck Merlier, Piyush Sindhu Sharma, Krzysztof Noworyta, Teresa Żołek, Carlo Gonzato, Karsten Haupt, Andrzej Kutner, Wlodzimierz Kutner, Jyoti, Dorota Maciejewska, Institute of Physical Chemistry [Warsaw], Polish Academy of Sciences, Department III, Génie Enzymatique et Cellulaire (GEC), and Université de Technologie de Compiègne (UTC)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [SDV]Life Sciences [q-bio], Biomedical Engineering, Biophysics, 02 engineering and technology, Biosensing Techniques, 01 natural sciences, Molecular Imprinting, Molecularly Imprinted Polymers, Limit of Detection, Electrochemistry, Molecule, Humans, Freundlich equation, Electrodes, ComputingMilieux_MISCELLANEOUS, Detection limit, Chemistry, 010401 analytical chemistry, Molecularly imprinted polymer, Sorption, General Medicine, Electrochemical Techniques, 021001 nanoscience & nanotechnology, Combinatorial chemistry, 0104 chemical sciences, Dielectric spectroscopy, Cilostazol, [CHIM.POLY]Chemical Sciences/Polymers, Pharmaceutical Preparations, Nanoparticles, Differential pulse voltammetry, 0210 nano-technology, Selectivity, Biotechnology
Abstract: Molecularly imprinted polymer (MIP) nanoparticles-based differential pulse voltammetry (DPV) and electrochemical impedance spectroscopy (EIS) chemosensors for antiplatelet drug substance, cilostazol (CIL), and its pharmacologically active primary metabolite, 3,4-dehydrocilostazol (dhCIL), selective determination in human plasma were devised, prepared, and tested. Molecular mechanics (MM), molecular dynamics (MD), and density functional theory (DFT) simulations provided the optimum structure and predicted the stability of the pre-polymerization complex of the CIL template with the chosen functional acrylic monomers. Moreover, they accounted for the MIP selectivity manifested by the molecularly imprinted cavity with the CIL molecule complex stability higher than that for each interference. On this basis, a fast and reliable method for determining both compounds was developed to meet an essential requirement concerning the personalized drug dosage adjustment. The limit of detection (LOD) at the signal-to-noise ratio of S/N = 3 in DPV and EIS determinations using the ferrocene redox probe in a “gate effect” mode was 93.5 (±2.2) and 86.5 (±4.6) nM CIL, respectively, and the linear dynamic concentration range extended from 134 nM to 2.58 μM in both techniques. The chemosensor was highly selective to common biological interferences, including cholesterol and glucose, and less selective to structurally similar dehydroaripiprazole. Advantageously, it responded to dhCIL, thus allowing for the determination of CIL and dhCIL together. The EIS chemosensor appeared slightly superior to the DPV chemosensor concerning its selectivity to interferences. The CIL DPV sorption data were fitted with Langmuir, Freundlich, and Langmuir-Freundlich isotherms. The determined sorption parameters indicated that the imprinted cavities were relatively homogeneous and efficiently interacted with the CIL molecule.
Published: 2021
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45. Field-induced single ion magnet behaviour of discrete and one-dimensional complexes containing [bis(1-methylimidazol-2-yl)ketone]-cobalt(II) building units

Author: Yanling Li, Rodrigue Lescouëzec, Joan Cano, Maria-Gabriela Alexandru, Miguel Julve, Hasnaa El Said, Diana Visinescu, Lise-Marie Chamoreau, Sergiu Shova, Juan-Ramón Jiménez, Jurgen von Bardeleben, Buqing Xu, Institut Parisien de Chimie Moléculaire (IPCM), Chimie Moléculaire de Paris Centre (FR 2769), Institut de Chimie du CNRS (INC)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut des Nanosciences de Paris (INSP), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), 'Petru Poni' Institute of Macromolecular Chemistry, Institute of Physical Chemistry 'Ilie Murgulescu' Romanian Academy (ICF), Universitatea Politehnica din Bucuresti [Bucarest, Roumanie] (UPB), Instituto de Ciencia Molecular (ICMol), and Universitat de València (UV)
Subjects: Denticity, Materials science, Pyrazine, 010405 organic chemistry, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, law.invention, Inorganic Chemistry, Magnetization, Crystallography, Paramagnetism, Magnetic anisotropy, chemistry.chemical_compound, chemistry, law, [CHIM]Chemical Sciences, Molecule, Electron paramagnetic resonance, Cobalt
Abstract: International audience; We describe herein the first examples of six-coordinate CoII single-ion magnets (SIMs) based on the β-diimine Mebik ligand [Mebik = bis(1-methylimidazol-2-yl)ketone]: two mononuclear [CoII(Rbik)2L2] complexes and one mixed-valence {CoIII2CoII}n chain of formulas [CoII(Mebik)(H2O)(dmso)(μ-NC)2CoIII2(μ-2,5-dpp)(CN)6]n·1.4nH2O (3) [L = NCS (1), NCSe (2) and 2,5-dpp = 2,5-bis(2-pyridyl)pyrazine (3)]. Two bidentate Mebik molecules plus two monodentate N-coordinated pseudohalide groups in cis positions build somewhat distorted octahedral surroundings around the high-spin cobalt(II) ions in 1 and 2. The diamagnetic [CoIII2(μ-2,5-dpp)(CN)8]2− metalloligand coordinates the paramagnetic [CoII(Mebik)(H2O)(dmso)]2+ complex cations in a bis-monodentate fashion to afford neutral zigzag heterobimetallic chains in 3. Ab initio calculations, and cryomagnetic dc (2.0–300 K) and ac (2.0–12 K) measurements as well as EPR spectroscopy for 1–3 show the existence of magnetically isolated high-spin cobalt(II) ions with D values of 59.84–89.90 (1), 66.32–93.90 (2) and 70.40–127.20 cm−1 (3) and field-induced slow relaxation of the magnetization, being thus new examples of SIMs with transversal magnetic anisotropy. The analysis of their relaxation dynamics reveals that the relaxation of the magnetization occurs by the Raman (with values of the n parameter covering the range 6.0–6.8) and direct spin-phonon processes.
Published: 2021
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46. Fluorocarbon Vapors Slow Down Coalescence in Foams

Author: Martin Hamann, Sébastien Andrieux, Katja Steck, Pierre Muller, Cosima Stubenrauch, Patrick Kékicheff, Wiebke Drenckhan, Institut Charles Sadron (ICS), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Matériaux et nanosciences d'Alsace (FMNGE), Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Institute of Physical Chemistry, University of Stuttgart, Institut d’Etudes Avancées de l’Université de Strasbourg (USIAS), Université de Strasbourg (UNISTRA), Muller, Pierre, Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Universität Stuttgart [Stuttgart], and Institut d’Etudes Avancées de l’Université de Strasbourg - Institute for Advanced Study (USIAS)
Subjects: Materials science, Mechanical Engineering, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, [PHYS.COND.CM-SCM] Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft], Chemical engineering, Mechanics of Materials, Fluorocarbon, Coalescence (chemistry), 0210 nano-technology, [PHYS.COND.CM-SCM]Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft], ComputingMilieux_MISCELLANEOUS
Abstract: International audience
Published: 2021
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47. ZnO Nanoplatelets with Controlled Thickness: Atomic Insight into Facet‐Specific Bimodal Ligand Binding Using DNP NMR

Author: Hanako Okuno, Janusz Lewiński, Michał Terlecki, Michał Leszczyński, Małgorzata Wolska-Pietkiewicz, Gaël De Paëpe, Stanislaw Gierlotka, Saumya Badoni, Iwona Justyniak, Daniel Lee, Faculty of Chemistry, Warsaw University of Technology, Faculty of Chemistry, Magnetic Resonance (RM ), Modélisation et Exploration des Matériaux (MEM), Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA), Warsaw University of Technology [Warsaw], Institute of Physical Chemistry, Polish Academy of Sciences, and Laboratoire d'Etude des Matériaux par Microscopie Avancée (LEMMA )
Subjects: Facet (geometry), Materials science, chemistry.chemical_element, 02 engineering and technology, Zinc, Nuclear magnetic resonance spectroscopy, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, Biomaterials, Crystallography, chemistry, Electrochemistry, [CHIM]Chemical Sciences, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS
Abstract: International audience
Published: 2021
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48. Design of metastable oxychalcogenide phases by topochemical (de)intercalation of sulfur in La2O2S2

Author: Shunsuke Sasaki, Benoit Corraze, Laurent Cario, Eric Gautron, Gwladys Steciuk, Catherine Guillot-Deudon, Etienne Janod, Maria Teresa Caldes, Lukáš Palatinus, Isabelle Braems, Gilles Frapper, Stéphane Jobic, Institut des Matériaux Jean Rouxel (IMN), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN), J. Heyrovský Institute of Physical Chemistry of the ASCR, Czech Academy of Sciences [Prague] (CAS), Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP), and Université de Poitiers-Institut national des sciences de l'Univers (INSU - CNRS)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Solid-state chemistry, Materials science, Chalcogenide, Science, Intercalation (chemistry), General Physics and Astronomy, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, General Biochemistry, Genetics and Molecular Biology, Soft chemistry, Chalcogen, chemistry.chemical_compound, Metastability, Lamellar structure, Multidisciplinary, General Chemistry, 021001 nanoscience & nanotechnology, Sulfur, 0104 chemical sciences, Crystallography, chemistry, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], 0210 nano-technology
Abstract: Designing and synthesising new metastable compounds is a major challenge of today’s material science. While exploration of metastable oxides has seen decades-long advancement thanks to the topochemical deintercalation of oxygen as recently spotlighted with the discovery of nickelate superconductor, such unique synthetic pathway has not yet been found for chalcogenide compounds. Here we combine an original soft chemistry approach, structure prediction calculations and advanced electron microscopy techniques to demonstrate the topochemical deintercalation/reintercalation of sulfur in a layered oxychalcogenide leading to the design of novel metastable phases. We demonstrate that La2O2S2 may react with monovalent metals to produce sulfur-deintercalated metastable phases La2O2S1.5 and oA-La2O2S whose lamellar structures were predicted thanks to an evolutionary structure-prediction algorithm. This study paves the way to unexplored topochemistry of mobile chalcogen anions. Great progress has been made in topochemistry of mobile oxygen anions, but metastable compounds have not yet been achieved by deintercalation of sulfur anions. Here, the authors prepare metastable oxychalcogenide phases by taking advantage of redox-reactive sulfur dimers embedded in a layered oxysulfide.
Published: 2021
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49. Influence of intramolecular charge coupling on intermolecular interactions of polycarboxybetaines in aqueous solution and in polyelectrolyte multilayers

Author: Julian Oberdisse, Dan F. Anghel, Regine von Klitzing, Jörg Bohrisch, Thomas Schimmel, Laboratoire Charles Coulomb (L2C), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Publica, Fraunhofer Institute for Applied Polymer Research (Fraunhofer IAP), Fraunhofer (Fraunhofer-Gesellschaft), Institute of Physical Chemistry, Laboratoire Léon Brillouin (LLB - UMR 12), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Technische Universität Darmstadt - Technical University of Darmstadt (TU Darmstadt), Fraunhofer-Institut für Angewandte Polymerforschung, Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay, and Technische Universität Darmstadt (TU Darmstadt)
Subjects: Materials science, Biophysics, chain conformation, 010402 general chemistry, 01 natural sciences, 0103 physical sciences, Physical and Theoretical Chemistry, Molecular Biology, polyelectrolyte multilayer, Aqueous solution, 010304 chemical physics, intermolecular interactions, Intermolecular force, Charge (physics), Condensed Matter Physics, Polyelectrolyte, 0104 chemical sciences, Coupling (electronics), Chemical physics, Ionic strength, Intramolecular force, polymer charge density, intramolecular interactions, Polycarboxybetaines, charge reversal, ionic strength, [PHYS.COND.CM-SCM]Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft]
Abstract: International audience; The present paper deals with the correlation between intramolecular and intermolecular interactions of polycarboxybetaines. The degree of coupling between the opposite charges within the polycarboxy-betaine molecules was varied by spacers of different length and by the substitution of additional alkyl chains at the quaternary nitrogen atom. In order to check intermolecular interactions between polycarboxybetaines, SANS measurements were carried out at aqueous polycarboxybetaines solutions. For getting information about the interaction with an oppositely charged polyelectrolyte, multilayers were formed by alternating adsorption of polystyrene sulfonate (PSS) and polycarboxybetaines from aqueous solutions. The occurrence of a structure peak in SANS spectra and the ability to form polyelectrolyte multilayers provide an indicator for the polyelectrolyte character of some of the studied polycarboxybetaines. Not only the charge butalso the hydrophobicity of the polycarboxybetaines has a pronounced effect on the chain conformation and therefore on the thickness of the polyelectrolyte multilayers. The results show that small differences in molecular architecture lead to pronounced differences in intermolecular interactions.
Published: 2021
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50. Evidence of tetraphenylporphyrin monoacids by ion-transfer voltammetry at polarized liquid|liquid interfaces

Author: Raheleh Partovi-Nia, Hubert H. Girault, Zdenek Samec, Jean-Michel Barbe, Claude P. Gros, Bin Su, Fei Li, Ecole Polytechnique Fédérale de Lausanne ( EPFL ), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] ( ICMUB ), Université de Bourgogne ( UB ) -Centre National de la Recherche Scientifique ( CNRS ), J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of Czech Republic, Czech Academy of Sciences [Prague] ( ASCR ), Ecole Polytechnique Fédérale de Lausanne (EPFL), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC), Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences (HIPC / CAS), and Czech Academy of Sciences [Prague] (CAS)
Subjects: Analytical chemistry, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Catalysis, chemistry.chemical_compound, [ CHIM.OTHE ] Chemical Sciences/Other, Tetraphenylporphyrin, Materials Chemistry, Liquid liquid, liquid-liquid interface, ion-transfer voltammetry, Voltammetry, ComputingMilieux_MISCELLANEOUS, Metals and Alloys, General Chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, chemistry, Ceramics and Composites, Ion transfer, [CHIM.OTHE]Chemical Sciences/Other, 0210 nano-technology, porphyrin
Abstract: We present a simple methodology to illustrate the existence of tetraphenylporphyrin monoacid based on ion-transfer voltammetry at a polarized water|1,2-dichloroethane interface and organic pK values are also estimated.
Published: 2008
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