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4,174 results on '"Dipartimento di Scienze Chimiche"'

1. Structure–activity relationships of various amino-hydroxy-benzenesulfonic acids and sulfonamides as tyrosinase substrates

Author

UCL - SST/IMCN/MOST - Molecules, Solids and Reactivity, Università di Cagliari - Dipartimento di Scienze e Tecnologie Biomediche, Università di Cagliari - Dipartimento di Scienze Applicate ai Biosistemi, Università di Cagliari - Dipartimento di Scienze Chimiche, Rescigno, Antonio, Bruyneel, Frédéric, Padiglia, Alessandra, Sollai, Francesca, Salis, Andrea, Marchand-Brynaert, Jacqueline, Sanjust, Enrico, UCL - SST/IMCN/MOST - Molecules, Solids and Reactivity, Università di Cagliari - Dipartimento di Scienze e Tecnologie Biomediche, Università di Cagliari - Dipartimento di Scienze Applicate ai Biosistemi, Università di Cagliari - Dipartimento di Scienze Chimiche, Rescigno, Antonio, Bruyneel, Frédéric, Padiglia, Alessandra, Sollai, Francesca, Salis, Andrea, Marchand-Brynaert, Jacqueline, and Sanjust, Enrico

Abstract

o-Aminophenols have been long recognised as tyrosinase substrates. However their exact mode of interaction with the enzyme's active site is unclear. Properly vic-substituted o-aminophenols could help gain some insight into tyrosinase catalytic mechanism. Methods: Eight vic-substituted o-aminophenols belonging to two isomeric series were systematically evaluated as tyrosinase substrates and/or activators and/or inhibitors, by means of spectrophotometric techniques and HPLC-MS analysis. Some relevant kinetic parameters have also been obtained. Results: Four o-aminophenolic compounds derived from 3-hydroxyorthanilic acid (2-amino-3-hydroxybenzenesulfonic acid) and their four counterparts derived from the isomeric 2-hydroxymetanilic acid (3-amino-2- hydroxybenzenesulfonic acid) were synthesised and tested as putative substrates for mushroom tyrosinase. While the hydroxyorthanilic derivatives were quite inactive as both substrates and inhibitors, the hydroxymetanilic compounds on the contrary all acted as substrates for the enzyme, which oxidised them to the corresponding phenoxazinone derivatives. General significance: Based on the available structures of the active sites of tyrosinases, the different affinities of the fourmetanilic derivatives for the enzyme, and their oxidation rates,we propose a new hypothesis regarding the interaction between o-aminophenols and the active site of tyrosinase that is in agreement with the obtained experimental results.

Published
2011

2. TPR Investigation of bimetallic Ru-Cu samples supported on SiO 2, Al 2 O 3 and MgO

Author

Chemical Engineering Department, University of Michigan, Ann Arbor, USA, Istituto CNR-TAE, Via S. Lucia 39, Pistunina, Messina, Italy, Dipartimento di Scienze Chimiche, Laboratorio di Petrolchimica, Universit?? di Catania, V. Le A. Doria 6, Catania, Italy, Ann Arbor, Galvagno, S., Crisafulli, C., Maggiore, R., Giannetto, A., Schwank, Johannes, Chemical Engineering Department, University of Michigan, Ann Arbor, USA, Istituto CNR-TAE, Via S. Lucia 39, Pistunina, Messina, Italy, Dipartimento di Scienze Chimiche, Laboratorio di Petrolchimica, Universit?? di Catania, V. Le A. Doria 6, Catania, Italy, Ann Arbor, Galvagno, S., Crisafulli, C., Maggiore, R., Giannetto, A., and Schwank, Johannes

Abstract

Bimetallic Ru-Cu samples supported on SiO 2, Al 2 O 3 and MgO were studied by the temperature-programmed reduction (TPR) technique. Experiments were carried out both on unreduced impregnated salts and after oxidation of already reduced samples. The TPR profiles reveal a simultaneous reduction of ruthenium and copper precursors, even though the Ru and Cu in the monometallic catalysts exhibit reduction peaks which differ by up to 150??C. It is suggested that the two metal salts interact during the stages of preparation and drying, and after reduction form bimetallic aggregates which are not stable and tend to separate. The stability of the bimetallic particles was found to be strongly dependent on the support used, being higher on SiO 2 than on Al 2 O 3 and MgO. It is suggested that the chemical nature of the support determines the different degree of interaction and/or agglomeration of the bimetallic particles. Auf SiO 2, Al 2 O 3 und MgO aufgebrachte bimetallische Ru-Cu-Proben wurden mittels temperaturprogrammierter Reduktion (TPR) untersucht. Experimente wurden sowohl mit unreduzierten, durch Impregnation aufgebrachten Salzen als auch mit nach vorangegangener Reduktion reoxydierten Proben ausgef??hrt. Die TPR-Profile lassen eine gleichzeitige Reduktion der Ruthenium- und Kupfervorstufen erkennen, obwohl Ru und Cu in monometallischen Katalysatoren Reduktionspeaks zeigen, die um bis zu 150??C voneinander entfernt liegen. Es wird angenommen, da?? die zwei Metallsalze w??hrend des Darstellungs- und Trocknungsstadiums miteinander in Wechselwirkung treten und nach der Reduktion nicht stabile, zum Zerfall tendierende bimetallische Aggregate bilden. Die Stabilit??t der bimetallischen Partikel ist stark vom Tr??ger abh??ngig, sie ist an SiO 2 h??her als an Al 2 O 3 und MgO. Es wird angenommen, da?? die chemische Natur des Tr??gers den Grad der Wechselwirkung und/oder Agglomeration der bimetallischen Partikel bestimmt.??????????????????????????????????????-???????????

Published
2006

4. The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research

Author

Jie Li, Ben Shen, Orazio Taglialatela-Scafati, Matthias Niemitz, Sonja Sturm, Jian Min Yue, Andrei G. Kutateladze, Craig M. Williams, Nicholas H. Oberlies, Phillip Crews, Jean-Hugues Renault, Hermann Stuppner, John B. MacMillan, David Coppage, Harald Gross, Bin Gui Wang, Hiroyuki Koshino, Shao-Nong Chen, Bradley S. Moore, Carla M. Saunders, Jonathan Bisson, Andersson Barison, Miaomiao Liu, David G. I. Kingston, Young Hae Choi, Dean J. Tantillo, Mary J. Garson, Christoph Seger, Mehdi A. Beniddir, Hsiau Wei Lee, Wolfgang Robien, Zhengren Xu, Maique W. Biavatti, Tadeusz F. Molinski, David C. Lankin, Stefan Bluml, Damien Jeannerat, Philip G. Williams, José Rivera-Chávez, Julien Wist, Grégory Genta-Jouve, Ram P. Neupane, James B. McAlpine, Chen Zhang, Ronald J. Quinn, Joo-Won Nam, William H. Gerwick, Giovanni Appendino, Fernanda Maria Marins Ocampos, Jean-Marc Nuzillard, Joseph M. Egan, Luke Hunter, Marie Csete, Guohui Pan, Robert Verpoorte, Roger G. Linington, Tyler A. Johnson, Precilia Hermanto, Kerry L. McPhail, Mark S. Butler, Guy Lewin, Charlotte Simmler, Guido F. Pauli, Michael T. Crimmins, Mary Kay Harper, Thomas J. Schmidt, Christoph Steinbeck, James M. Hook, Nai Yun Ji, D. Sai Reddy, Asmaa Boufridi, Robert J. Capon, Pradeep Dewapriya, Jeannerat, Damien, Mcalpine, James B, Chen, Shao-Nong, Kutateladze, Andrei, Macmillan, John B, Appendino, Giovanni, Barison, Andersson, Beniddir, Mehdi A, Biavatti, Maique W, Bluml, Stefan, Boufridi, Asmaa, Butler, Mark S, Capon, Robert J, Choi, Young H, Coppage, David, Crews, Phillip, Crimmins, Michael T, Csete, Marie, Dewapriya, Pradeep, Egan, Joseph M, Garson, Mary J, Genta-Jouve, Grégory, Gerwick, William H, Gross, Harald, Harper, Mary Kay, Hermanto, Precilia, Hook, James M, Hunter, Luke, Nai-Yun, Ji, Johnson, Tyler A, Kingston, David G I, Koshino, Hiroyuki, Lee, Hsiau-Wei, Lewin, Guy, Jie, Li, Linington, Roger G, Liu, Miaomiao, Mcphail, Kerry L, Molinski, Tadeusz F, Moore, Bradley S, Nam, Joo-Won, Neupane, Ram P, Niemitz, Matthia, Nuzillard, Jean-Marc, Oberlies, Nicholas H, Ocampos, Fernanda M M, Pan, Guohui, Quinn, Ronald J, Reddy, D Sai, Renault, Jean-Hugue, Rivera-Chávez, José, Robien, Wolfgang, Saunders, Carla M, Schmidt, Thomas J, Seger, Christoph, Shen, Ben, Steinbeck, Christoph, Stuppner, Hermann, Sturm, Sonja, Taglialatela-Scafati, Orazio, Tantillo, Dean J, Verpoorte, Robert, Wang, Bin-Gui, Williams, Craig M, Williams, Philip G, Wist, Julien, Yue, Jian-Min, Zhang, Chen, Zhengren, Xu, Simmler, Charlotte, Lankin, David C, Bisson, Jonathan, Pauli, Guido F, Thallion Pharmaceuticals Inc., Brunel University London [Uxbridge], Dipartimento di Scienze Chimiche, DIPARTIMENTO DI SCIENZE CHIMICHE, Departamento de Química, Universidade Federal do Paraná (UFPR), Molécules bioactives, conception, isolement et synthèse (MBCIS), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Equipe C-TAC (UMR 8638), Chimie Organique, Médicinale et Extractive et Toxicologie Expérimentale (COMETE - UMR 8638), Université Paris Descartes - Paris 5 (UPD5)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Descartes - Paris 5 (UPD5)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Sorbonne Paris Cité (USPC), University of Tübingen, University of New South Wales [Sydney] (UNSW), Department of organic Chemistry - University of Geneva, University of Geneva [Switzerland], Department of Chemistry and Biochemistry, University of California, University of California [Santa Cruz] (UCSC), University of California-University of California, Center for Marine Biotechnology and Biomedicine, University of California, Institut de Chimie Moléculaire de Reims - UMR 7312 (ICMR), SFR Condorcet, Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chinese Academy of Sciences [Beijing] (CAS), University of Münster, European Bioinformatics Institute [Hinxton] (EMBL-EBI), EMBL Heidelberg, University of Innsbruck, Section Metabolomics (DIVISION OF PHARMACOGNOSY), Universiteit Leiden [Leiden]-Institute of Biology, Institut National de l'Environnement Industriel et des Risques (INERIS), Université Paris Descartes - Paris 5 (UPD5)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Descartes - Paris 5 (UPD5)-Centre National de la Recherche Scientifique (CNRS), and Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
NMR, Natural Products, Raw Data, Reproducibility, Value (ethics), Magnetic Resonance Spectroscopy, Molecular Conformation, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, 010402 general chemistry, Medical and Health Sciences, 01 natural sciences, Biochemistry, Article, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, Component (UML), Drug Discovery, Dissemination, Biological Products, Biological studies, 010405 organic chemistry, Organic Chemistry, Reproducibility of Results, Biological Sciences, Transparency (behavior), Data science, Nmr data, 0104 chemical sciences, Chemical Sciences, ddc:540, Generic health relevance, Natural Product Research, Raw data, [CHIM.CHEM]Chemical Sciences/Cheminformatics
Abstract

International audience; With contributions from the global natural product (NP) research community, and continuing the Raw Data Initiative, this review collects a comprehensive demonstration of the immense scientific value of disseminating raw nuclear magnetic resonance (NMR) data, independently of, and in parallel with, classical publishing outlets. A comprehensive compilation of historic to present-day cases as well as contemporary and future applications show that addressing the urgent need for a repository of publicly accessible raw NMR data has the potential to transform natural products (NPs) and associated fields of chemical and biomedical research. The call for advancing open sharing mechanisms for raw data is intended to enhance the transparency of experimental protocols, augment the reproducibility of reported outcomes, including biological studies, become a regular component of responsible research, and thereby enrich the integrity of NP research and related fields.

Published
2019

5. Structural Diversity in a New Series of Halogenated Quinolyl Salicylaldimides-Based FeIII Complexes Showing Solid-State Halogen-Bonding/Halogen···Halogen Interactions

Author

Alexandre Abhervé, Suchithra Ashoka Sahadevan, Maria Laura Mercuri, Narcis Avarvari, Massimiliano Arca, Enzo Cadoni, Luciano Marchiò, Noemi Monni, José-Ramon Galan Mascaros, Cristina Sáenz de Pipaón, Universita degli Studi di Cagliari [Cagliari], Barcelona Institute of Science and Technology (BIST), MOLTECH-Anjou, Université d'Angers (UA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Dipartimento di Scienze Chimiche,della Vita e della Sostenibilità Ambientale, University of Parma = Università degli studi di Parma [Parme, Italie]-Dipartimento di Chimica, Università degli studi di Parma, University of Parma = Università degli studi di Parma [Parme, Italie], Dipartimento di Scienze Chimiche, and Università di Cagliari

Subjects
Halogen bond, 010405 organic chemistry, Chemistry, Ligand, General Chemistry, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, 3. Good health, 0104 chemical sciences, Metal, Aminoquinoline, Crystallography, Octahedron, visual_art, Halogen, visual_art.visual_art_medium, medicine, [CHIM]Chemical Sciences, Moiety, [CHIM.COOR]Chemical Sciences/Coordination chemistry, General Materials Science, Isostructural, ComputingMilieux_MISCELLANEOUS, medicine.drug
Abstract

A new series of tridentate N-8-quinolyl-salicylaldimine ligands, Hqsal-5,7-X2 [X = Cl(1), Br(2), I(3)], halo-substituted at the 5,7 position of the aminoquinoline moiety and their corresponding complexes with FeIII were synthesized and formulated as [Fe(qsal-5,7-X2)(NCS)(MeO)]2·solv. (X = Cl (1a), Br (2a), I (3a, solv = 1/2MeOH), [Fe4(qsal-5,7-X2)4(NCS)2(MeO)2]·solv. (X = Br (2b), I (3b; solv = 4CH2Cl2)) by single-crystal X-ray diffraction analysis. 1a and 2a are isostructural dimers where each FeIII metal ion, showing a distorted octahedral environment, is bound by a N,N,O tridentate (qsal-5,7-X2)− (X = Cl and Br) ligand, a N-coordinated SCN– anion, and a bridging methanolate anion. 2b and 3b are centrosymmetric tetramers where each FeIII is bound by three nitrogen atoms and three oxygen atoms derived from a tridentate (qsal-5,7-X2)− (X = Br and I), a SCN–, a bridging methanolate anion, and a bridging μ2-oxy moiety. In 3b, the iodine atoms dominate the packing interactions through the establishment of a ...

Published
2018

6. Structural and Luminescent Properties of Homoleptic Silver(I), Gold(I), and Palladium(II) Complexes with nNHC0-tz NHC Heteroditopic Carbene Ligands

Author

Monticelli, Marco, Baron, Marco, Tubaro, Cristina, Bellemin-Laponnaz, Stéphane, Graiff, Claudia, Bottaro, Gregorio, Armelao, Lidia, Orian, Laura, Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), Université de Strasbourg (UNISTRA)-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)-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)-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), Dipartimento di Scienze Chimiche [Padova], Universita degli Studi di Padova, Dipartimento di Scienze Chimiche, University of Parma = Università degli studi di Parma [Parme, Italie], Institute of Condensed Matter Chemistry and Technologies for Energy (ICMATE), and Consiglio Nazionale delle Ricerche (CNR)

Subjects
heteroditopic ligands, [CHIM.CRIS]Chemical Sciences/Cristallography, dinuclear complexes, blue luminescence, [CHIM.COOR]Chemical Sciences/Coordination chemistry, N-heterocyclic carbenes, relativistic TD-DFT calculations
Abstract

International audience; Novel silver(I), gold(I), and palladium(II) complexes were synthesized with bidentate heteroditopic carbene ligands that combine an imidazol-2-ylidene (nNHC) with a 1,2,3-triazol-5-ylidene (tzNHC) connected by a propylene bridge. The silver(I) and gold(I) complexes were dinuclear species, [M2(nNHC-tzNHC)2](PF6)2 (M = Ag or Au), with the two bidentate ligands bridging the metal centers, whereas in the palladium(II) complex [Pd(nNHC-tzNHC)2](PF6)2, the two ligands were chelated on the same metal center. Because of the presence of two different carbene units, isomers were observed for the gold(I) and palladium(II) complexes. The molecular structures of the head-to-tail isomer for gold(I) complexes, with a twisted or folded-syn conformation of the bridge between the carbene units, were determined by X-ray diffraction analysis. The study was completed with a systematic structural investigation through density functional theory (DFT) calculations. For palladium(II) species, the head-to-head form was structurally characterized. The dinuclear gold(I) complexes were emissive in the solid state in the blue region (PLQY up to 8%); time-dependent density functional theory (abbreviated as TD-DFT) calculations disclosed that the absorption bands have metal-to-ligand-charge-transfer character and evidenced that the emission occurs from the T1 level (phosphorescence).

Published
2019

7. Correction: The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research

Author

Mary J. Garson, Jean-Marc Nuzillard, Ronald J. Quinn, Charlotte Simmler, Roger G. Linington, Tyler A. Johnson, Precilia Hermanto, Robert Verpoorte, Jian-Min Yue, Craig M. Williams, Guy Lewin, Bradley S. Moore, Dean J. Tantillo, Damien Jeannerat, Jie Li, Ram P. Neupane, Christoph Steinbeck, Nicholas H. Oberlies, James M. Hook, Hermann Stuppner, David G. I. Kingston, Giovanni Appendino, Carla M. Saunders, Jean-Hugues Renault, John B. MacMillan, Asmaa Boufridi, Wolfgang Robien, Mark S. Butler, Orazio Taglialatela-Scafati, Matthias Niemitz, Michael T. Crimmins, David C. Lankin, Luke Hunter, Nai Yun Ji, Philip G. Williams, Mehdi A. Beniddir, Robert J. Capon, Stefan Bluml, Pradeep Dewapriya, Maique W. Biavatti, Thomas J. Schmidt, Harald Gross, Julien Wist, Joo-Won Nam, Bin Gui Wang, Miaomiao Liu, Jonathan Bisson, James B. McAlpine, Ben Shen, Chen Zhang, Phillip Crews, Fernanda Maria Marins Ocampos, David Coppage, Grégory Genta-Jouve, Andersson Barison, José Rivera-Chávez, Young Hae Choi, Sonja Sturm, Hiroyuki Koshino, Hsiau-Wei Lee, Guido F. Pauli, Christoph Seger, Joseph M. Egan, D. Sai Reddy, Mary Kay Harper, William H. Gerwick, Marie Csete, Guohui Pan, Kerry L. McPhail, Andrei G. Kutateladze, Shao-Nong Chen, Zhengren Xu, Tadeusz F. Molinski, Thallion Pharmaceuticals Inc., Brunel University London [Uxbridge], Dipartimento di Scienze Chimiche, DIPARTIMENTO DI SCIENZE CHIMICHE, Departamento de Química, Universidade Federal do Paraná (UFPR), Molécules bioactives, conception, isolement et synthèse (MBCIS), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Chimie Organique, Médicinale et Extractive et Toxicologie Expérimentale (COMETE - UMR 8638), Université Paris Descartes - Paris 5 (UPD5)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of Tübingen, University of Maryland [College Park], University of Maryland System, School of Mathematics [Manchester], University of Manchester [Manchester], Department of organic Chemistry - University of Geneva, University of Geneva [Switzerland], University of Michigan [Ann Arbor], University of Michigan System, Institut de Chimie Moléculaire de Reims - UMR 7312 (ICMR), SFR Condorcet, Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chinese Academy of Sciences [Beijing] (CAS), Hamburg University of Applied Sciences [Hamburg], European Bioinformatics Institute [Hinxton] (EMBL-EBI), EMBL Heidelberg, University of Innsbruck, Section of Metabolomics, Pharmacognosy Department, Institute of Biology, Gorlaeus Laboratories, Universiteit Leiden [Leiden], Institut National de l'Environnement Industriel et des Risques (INERIS), Université Paris Descartes - Paris 5 (UPD5)-Centre National de la Recherche Scientifique (CNRS), and Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Reproducibility, business.industry, Organic Chemistry, Biological Sciences, Medical and Health Sciences, Biochemistry, Nmr data, Transparency (behavior), Chemistry, Clinical Research, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, Chemical Sciences, Drug Discovery, Value (economics), Natural Product Research, Process engineering, business, human activities, ComputingMilieux_MISCELLANEOUS, [CHIM.CHEM]Chemical Sciences/Cheminformatics
Abstract

With contributions from the global natural product (NP) research community, and continuing the Raw Data Initiative, this review collects a comprehensive demonstration of the immense scientific value of disseminating raw nuclear magnetic resonance (NMR) data, independently of, and in parallel with, classical publishing outlets., Covering: up to 2018 With contributions from the global natural product (NP) research community, and continuing the Raw Data Initiative, this review collects a comprehensive demonstration of the immense scientific value of disseminating raw nuclear magnetic resonance (NMR) data, independently of, and in parallel with, classical publishing outlets. A comprehensive compilation of historic to present-day cases as well as contemporary and future applications show that addressing the urgent need for a repository of publicly accessible raw NMR data has the potential to transform natural products (NPs) and associated fields of chemical and biomedical research. The call for advancing open sharing mechanisms for raw data is intended to enhance the transparency of experimental protocols, augment the reproducibility of reported outcomes, including biological studies, become a regular component of responsible research, and thereby enrich the integrity of NP research and related fields.

Published
2019

8. Middle Pennsylvanian vegetation of the San Giorgio Basin, southern Sardinia (Italy)

Author

Paola Pittau, Christopher J. Cleal, Evelyn Kustatscher, Giovanni Giuseppe Scanu, Carla Buosi, National Museum of Wales - Cardiff, Botanique et Modélisation de l'Architecture des Plantes et des Végétations (UMR AMAP), Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Institut National de la Recherche Agronomique (INRA)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD [France-Sud]), Dipartimento di scienze Chimiche Universita di Cagliari, DIPARTIMENTO DI SCIENZE CHIMICHE, Dipartimento di Scienze Chimiche e Geologiche, Universita degli Studi di Cagliari [Cagliari], Universität München (Ludwig-Maximilians-Universität München and Bayerische Staatssammlung für Paläontologie und Geobiologie), and Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Institut National de la Recherche Agronomique (INRA)-Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Institut de Recherche pour le Développement (IRD [France-Sud])

Subjects
010506 paleontology, Palaeobotany, Macrofossil, Biostratigraphy, Geology, Vegetation, Structural basin, [SDV.BV.BOT]Life Sciences [q-bio]/Vegetal Biology/Botanics, 010502 geochemistry & geophysics, Sardinia, [SDV.BID.SPT]Life Sciences [q-bio]/Biodiversity/Systematics, Phylogenetics and taxonomy, 01 natural sciences, Moscovian, Tectonics, Paleontology, [SDV.EE.ECO]Life Sciences [q-bio]/Ecology, environment/Ecosystems, Pennsylvanian, Paleobotany, [SDE.BE]Environmental Sciences/Biodiversity and Ecology, 0105 earth and related environmental sciences
Abstract

The small, intramontane San Giorgio Basin in southwestern Sardinia has yielded plant macrofossils dominated by sphenophytes, but with subsidiary pteridosperms, ferns, (?)noeggerathians and cordaitanthaleans. They belong to the upper part of theCrenulopteris acadicaZone or possibly theOdontopteris cantabricaZone, indicating a late Asturian or Cantabrian (≡ late Moscovian) age. They therefore correlate with the post-Leonian deposits in northern Spain, the Nýřany Member in Western and Central Bohemia, and the Llantwit Beds in South Wales. The presence of post-tectonic deposits of this age is further evidence of the widespread influence of the Leonian Phase of tectonic activity in middle Asturian times, whose effect can be observed across Europe. The San Giorgio Basin is therefore a late Variscan rather than post-Variscan basin.

Published
2017

9. Preparation of tocotrienol derivatives, pharmaceutical composition and method of use in 5-lipoxygenase related diseases

Author

Richomme, Pascal, Helesbeux, Jean-Jacques, Guilet, David, Seraphin, Denis, Stuppner, Hermann, Waltenberger, Birgit, Schuster, Daniela, Temmi, Veronika Sophie, Koeberle, Andreas, Werz, Oliver, Substances d'Origine Naturelle et Analogues Structuraux (SONAS), Université d'Angers (UA), Department of Pharmacology and Toxicology and Center for Molecular Biosciences Innsbruck (CMBI), Eberhard Karls Universität Tübingen = Eberhard Karls University of Tuebingen, Dipartimento di Scienze Chimiche, and DIPARTIMENTO DI SCIENZE CHIMICHE

Subjects
[CHIM]Chemical Sciences
Published
2017

10. Effect of Chemical Composition on Molecular Mobility and Phase Coupling in Poly(3-hydroxybutyrate-co-3-hydroxyvalerate) and Poly(3-hydroxybutyrate-co-3-hydroxyhexanoate) with Different Comonomer Contents

Author

Fosse, Clément, Esposito, Antonella, Lemechko, Pierre, Salim, Yoga Sugama, Causin, Valerio, Gaucher, Valérie, Bruzaud, Stéphane, Sudesh, Kumar, Delbreilh, Laurent, Dargent, Eric, Groupe de physique des matériaux (GPM), Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-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)-Institut de Recherche sur les Matériaux Avancés (IRMA), 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)-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)-Université de Caen Normandie (UNICAEN), 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 Dupuy de Lôme (IRDL), École Nationale d'Ingénieurs de Brest (ENIB)-Université de Bretagne Sud (UBS)-Université de Brest (UBO)-École Nationale Supérieure de Techniques Avancées Bretagne (ENSTA Bretagne)-Centre National de la Recherche Scientifique (CNRS), Dipartimento di Scienze Chimiche [Padova], Università degli Studi di Padova = University of Padua (Unipd), Unité Matériaux et Transformations - UMR 8207 (UMET), Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), and Universiti Sains Malaysia (USM)

Subjects
[PHYS]Physics [physics], Environmental Engineering, Polymers and Plastics, Materials Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry
Abstract

International audience; Two series of poly (3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBHV) and poly (3-hydroxybutyrate-co-3-hydroxyhexanoate) (PHBHHx) with different amounts of hydroxyvalerate (HV) and hydroxyhexanoate (HHx) units are compared. The influence of chemical composition on the molecular mobility in quenched samples is discussed, as well as the consequences on the aptitude to crystallize and the microstructures developed during cold-crystallization. In both quenched PHBHV and PHBHHx, Tg decreases as the content of comonomer unit increases. The HHx units (propyl side-groups) are better molecular spacers and produce a stronger Tg shift as compared to the HV units (ethyl side-groups). Copolymerization has no striking effect on the width of the glass transition and the cooperativity length in quenched samples, but in cold-crystallized samples the glass transition is dramatically broadened. When the fully amorphous copolymers are heated from the glassy state to room temperature, crystallization occurs but is largely disrupted, suggesting that the molecular environment in the amorphous phase is significantly changed. The HHx units, which are excluded from the host crystals, delay and slow down the crystallization kinetics in a stronger way as compared to the HV units, which can partially co-crystallize. The obtained crystalline phases are prone to reorganization and the residual amorphous phases appear to have strong differences in composition and large density fluctuations. A practical consequence is that microstructures with different coupling between phases, and thus different properties and stability over time, can be obtained by controlling the nature and content of the comonomer units.

Published
2023

11. Complete series of chiral paramagnetic molecular conductors based on tetramethyl-bis(ethylenedithio)-tetrathiafulvalene (TM-BEDT-TTF) and Chloranilate-bridged heterobimetallic honeycomb layers

Author

Narcis Avarvari, Pascale Auban-Senzier, Maria Laura Mercuri, Flavia Pop, Rodolphe Clérac, Enric Canadell, Matteo Atzori, MOLTECH-Anjou, Université d'Angers (UA)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-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)-Ecole Nationale Supérieure de Chimie de Rennes-Centre National de la Recherche Scientifique (CNRS), Centre de recherches Paul Pascal (CRPP), Centre National de la Recherche Scientifique (CNRS), Institut de Ciència de Materials de Barcelona (ICMAB), Consejo Superior de Investigaciones Científicas [Spain] (CSIC), Dipartimento di Scienze Chimiche, Università di Cagliari, Chimie, Ingénierie Moléculaire et Matériaux d'Angers (CIMMA), Dipartimento di Scienze Chimiche e Geologiche, Université d'Angers (UA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique des Solides (LPS), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), ANR-12-IS07-0004,CREMM,Ingénierie Cristalline de Matériaux Moléculaires Multifonctionnels(2012), European Project: FIS2012-37549- C05-05, European Project: 2014SGR301, and Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11)

Subjects
Chemistry, Stereochemistry, Space group, 02 engineering and technology, Crystal structure, [CHIM.MATE]Chemical Sciences/Material chemistry, Triclinic crystal system, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Magnetic susceptibility, 0104 chemical sciences, Inorganic Chemistry, Crystallography, Paramagnetism, chemistry.chemical_compound, Racemic mixture, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, Isostructural, 0210 nano-technology, Tetrathiafulvalene, ComputingMilieux_MISCELLANEOUS
Abstract

Electrocrystallization of enantiopure (S,S,S,S)- and (R,R,R,R)-tetramethyl-bis(ethylenedithio)-tetrathiafulvalene (TM-BEDT-TTF) donors, as well as the racemic mixture, in the presence of potassium cations and the tris(chloranilato)ferrate(III) [Fe(Cl2An)3](3-) paramagnetic anion afforded a complete series of chiral magnetic molecular conductors formulated as β-[(S,S,S,S)-TM-BEDT-TTF]3PPh4[K(I)Fe(III)(Cl2An)3]·3H2O (1), β-[(R,R,R,R)-TM-BEDT-TTF]3PPh4[K(I)Fe(III)(Cl2An)3]·3H2O (2), and β-[(rac)-TM-BEDT-TTF]3PPh4[K(I)Fe(III)(Cl2An)3]·3H2O (3). Compounds 1-3 are isostructural and crystallize in triclinic space groups (P1 for 1 and 2, P-1 for 3) showing a segregated organic-inorganic crystal structure, where anionic honeycomb layers obtained by self-assembling of the Λ and Δ enantiomers of the paramagnetic complex with potassium cations alternate with organic layers where the chiral donors are arranged in the β packing motif. Compounds 1-3 show a molecular packing strongly influenced by the topology of the inorganic layers and behave as molecular semiconductors with room-temperature conductivity values of ca. 3 × 10(-4) S cm(-1). The magnetic properties are dominated by the paramagnetic S = 5/2 [Fe(Cl2An)3](3-) anions whose high-spin character is confirmed by magnetic susceptibility measurements. The correlation between crystal structure and conducting behavior has been studied by means of tight-binding band structure calculations which support the observed conducting properties.

Published
2015

13. Insights into the palaeobiology of an early Homo infant: multidisciplinary investigation of the GAR IVE hemi-mandible, Melka Kunture, Ethiopia

Author

Laura Pioli, Margherita Mussi, Thomas Colard, Sabine Gaudzinski-Windheuser, Fernando Ramirez-Rozzi, Adeline Le Cabec, Gabriele Di Carlo, Rita Teresa Melis, Damien Charabidze, Catherine Chaussain, Jean-Jacques Hublin, Department of Human Evolution [Leipzig], Max Planck Institute for Evolutionary Anthropology [Leipzig], Max-Planck-Gesellschaft-Max-Planck-Gesellschaft, De la Préhistoire à l'Actuel : Culture, Environnement et Anthropologie (PACEA), Université de Bordeaux (UB)-Centre National de la Recherche Scientifique (CNRS), Université de Lille, Centre Hospitalier Régional Universitaire [Lille] (CHRU Lille), Centre d'histoire judiciaire - UMR 8025 (CHJ), Centre National de la Recherche Scientifique (CNRS)-Université de Lille, Pathologies, Imagerie et Biothérapies oro-faciales (URP 2496), Université de Paris (UP), Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome], Johannes Gutenberg - Universität Mainz (JGU), Dipartimento di Scienze Chimiche e Geologiche, Universita degli Studi di Cagliari [Cagliari], Éco-Anthropologie (EAE), Muséum national d'Histoire naturelle (MNHN)-Centre National de la Recherche Scientifique (CNRS), GPR 'Human Past', Université de Lille-Centre National de la Recherche Scientifique (CNRS), Centre d'histoire judiciaire (CHJ), Pathologies, imagerie et biothérapies oro-faciales = Orofacial pathologies, imaging and biotherapies (URP 2496), Université Paris Cité (UPCité), Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA), Johannes Gutenberg - Universität Mainz = Johannes Gutenberg University (JGU), Collège de France - Chaire Paléoanthropologie, Collège de France (CdF (institution)), Università degli Studi di Cagliari = University of Cagliari (UniCa), Éco-Anthropologie (EA), CNRS, Physiopathologie des Maladies Osseuses Inflammatoires (PMOI) - ULR 4490, Centre d'Histoire Judiciaire (CHJ) - UMR 8025, Pathologies, Imagerie et Biothérapies oro-faciales [EA 2496], Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] [UNIROMA], Johannes Gutenberg - Universität Mainz = Johannes Gutenberg University [JGU], Università degli Studi di Cagliari = University of Cagliari [UniCa], Eco-Anthropologie et Ethnobiologie [EAE], Collège de France - Chaire internationale Paléoanthropologie, and Centre National de la Recherche Scientifique (CNRS)-Université de Bordeaux (UB)

Subjects
amelogenesis imperfecta, animals, archaeology, biological evolution, dental enamel, Ethiopia, female, fossils, geography, head, hominidae, humans, interdisciplinary research, mandible, paleontology, synchrotrons, tooth, Taphonomy, [SHS.ARCHEO]Humanities and Social Sciences/Archaeology and Prehistory, Human life, Biological anthropology, Science, [SHS.ANTHRO-BIO]Humanities and Social Sciences/Biological anthropology, Context (language use), Biology, Article, 03 medical and health sciences, 0302 clinical medicine, Multidisciplinary approach, 030304 developmental biology, 0303 health sciences, Multidisciplinary, [SDV.BID.EVO]Life Sciences [q-bio]/Biodiversity/Populations and Evolution [q-bio.PE], Mandible, 030206 dentistry, Brain growth, Evolutionary biology, Normal growth, Medicine, Oldowan
Abstract

International audience; Childhood is an ontogenetic stage unique to the modern human life history pattern. It enables the still dependent infants to achieve an extended rapid brain growth, slow somatic maturation, while benefitting from provisioning, transitional feeding, and protection from other group members. This tipping point in the evolution of human ontogeny likely emerged from early Homo. The GAR IVE hemi-mandible (1.8 Ma, Melka Kunture, Ethiopia) represents one of the rarely preserved early Homo infants (~ 3 years at death), recovered in a richly documented Oldowan archaeological context. Yet, based on the sole external inspection of its teeth, GAR IVE was diagnosed with a rare genetic diseaseamelogenesis imperfecta (AI)-altering enamel. Since it may have impacted the child's survival, this diagnosis deserves deeper examination. Here, we reassess and refute this diagnosis and all associated interpretations, using an unprecedented multidisciplinary approach combining an in-depth analysis of GAR IVE (synchrotron imaging) and associated fauna. Some of the traits previously considered as diagnostic of AI can be better explained by normal growth or taphonomy, which calls for caution when diagnosing pathologies on fossils. We compare GAR IVE's dental development to other fossil hominins, and discuss the implications for the emergence of childhood in early Homo. The pattern and timing of modern human life history is unique in involving an extended period of growth 1. This provides more time not only for somatic development and protracted brain growth 2, 3 , but also to learn survival skills 4. The offspring is thus dependent upon more parental care over a longer time, and sexual maturity is postponed 5. In modern humans, life history stages successively involve infancy, childhood, a juvenile phase, adolescence, and finally adulthood. Different kinds of feeding strategies and dental development stages characterize these phases. Following these criteria, infancy can be subdivided into two stages. First, the "nursing phase" takes place from birth to 6 months, when the infant exclusively relies on breastfeeding and starts erupting its

Published
2021

14. A Cenozoic-style scenario for the end-Ordovician glaciation

Author

Aicha Achab, Marie-Pierre Dabard, Thijs R.A. Vandenbroucke, Esther Asselin, André Desrochers, Jean-François Ghienne, Florentin Paris, Steven Wickson, Ján Veizer, Claude Farley, Alfredo Loi, Institut de physique du globe de Strasbourg (IPGS), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS), Department of Earth Sciences [Ottawa], University of Ottawa [Ottawa], Géosystèmes - UMR 8217 (Géosystèmes), Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Lille, Sciences et Technologies, Centre Eau Terre Environnement [Québec] (INRS - ETE), Institut National de la Recherche Scientifique [Québec] (INRS), Tosca Consultants, PME, Géosciences Rennes (GR), Centre National de la Recherche Scientifique (CNRS)-Observatoire des Sciences de l'Univers de Rennes (OSUR)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES), Dipartimento di Scienze Chimiche e Geologiche, University of Ottawa, Dept. of Geology, Marion Hall, Ottawa , ON, Canada, Université de Lille, Sciences et Technologies-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS), Geological Survey of Canada [Québec] (GSC Québec), Geological Survey of Canada - Office (GSC), Natural Resources Canada (NRCan)-Natural Resources Canada (NRCan), Dipartimento di Scienze Chimiche e Geologiche Centro Grandi Strumenti and INSTM unit, Università di Cagliari, NSERC, Insu SYSTER, ANR-12-BS06-0014,SeqStrat-Ice,Les glaciations du passé: leçons pour un modèle de stratigraphie séquentielle dédié aux systèmes glaciaires(2012), Université de Strasbourg (UNISTRA)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Géosystèmes - UMR 8217, Université de Lille, Sciences et Technologies-Centre National de la Recherche Scientifique (CNRS), Université de Rennes (UR)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire des Sciences de l'Univers de Rennes (OSUR), Université de Rennes (UR)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Rennes 2 (UR2)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Rennes 2 (UR2)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Cagliari = University of Cagliari (UniCa), Université de Rennes 1 (UR1), and Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire des Sciences de l'Univers de Rennes (OSUR)-Centre National de la Recherche Scientifique (CNRS)

Subjects
010506 paleontology, MASS EXTINCTION, ANTI-ATLAS, Paleozoic, General Physics and Astronomy, [SDU.STU]Sciences of the Universe [physics]/Earth Sciences, Biology, 010502 geochemistry & geophysics, 01 natural sciences, MOROCCO, Article, General Biochemistry, Genetics and Molecular Biology, Paleontology, ISOTOPIC EVIDENCE, Phanerozoic, Deglaciation, Glacial period, 0105 earth and related environmental sciences, EARLY SILURIAN GLACIATION, Extinction event, CLIMATE-CHANGE, Multidisciplinary, Last Glacial Maximum, General Chemistry, ENVIRONMENTAL-CHANGES, ANTICOSTI ISLAND, SEA-LEVEL CHANGE, 13. Climate action, [SDU]Sciences of the Universe [physics], Earth and Environmental Sciences, Ordovician, Cenozoic, HIGH-RESOLUTION
Abstract

The end-Ordovician was an enigmatic interval in the Phanerozoic, known for massive glaciation potentially at elevated CO2 levels, biogeochemical cycle disruptions recorded as large isotope anomalies and a devastating extinction event. Ice-sheet volumes claimed to be twice those of the Last Glacial Maximum paradoxically coincided with oceans as warm as today. Here we argue that some of these remarkable claims arise from undersampling of incomplete geological sections that led to apparent temporal correlations within the relatively coarse resolution capability of Palaeozoic biochronostratigraphy. We examine exceptionally complete sedimentary records from two, low and high, palaeolatitude settings. Their correlation framework reveals a Cenozoic-style scenario including three main glacial cycles and higher-order phenomena. This necessitates revision of mechanisms for the end-Ordovician events, as the first extinction is tied to an early phase of melting, not to initial cooling, and the largest δ13C excursion occurs during final deglaciation, not at the glacial apex., Claims that the end-Ordovician Earth was characterized by giant ice sheets, yet paradoxically warm oceans and elevated CO2 levels are open to debate. Here, Ghienne et al. examine sedimentary records from low and high palaeolatitude settings and propose a revision of the mechanisms for end-Ordovician events.

Published
2014

15. The unique photophysical properties of the Peridinin-Chlorophyll-a-Protein

Author

Riccardo Spezia, Marilena Di Valentin, Donatella Carbonera, Alberto Mezzetti, Dipartimento di Scienze Chimiche [Padova], Università degli Studi di Padova = University of Padua (Unipd), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Service de Bioénergétique, Biologie Stucturale, et Mécanismes (SB2SM), Institut de Biologie Intégrative de la Cellule (I2BC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Universita degli Studi di Padova, Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Centrale Lille Institut (CLIL), Dipartimento di Scienze Chimiche, Universita degli Studi di Padova = University of Padua = Université de Padoue, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement ( LAMBE - UMR 8587 ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université de Cergy Pontoise ( UCP ), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne ( UEVE ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ), Laboratoire de Spectrochimie Infrarouge et Raman - UMR 8516 ( LASIR ), Université de Lille-Centre National de la Recherche Scientifique ( CNRS ), Service de Bioénergétique, Biologie Stucturale, et Mécanismes ( SB2SM ), Centre National de la Recherche Scientifique ( CNRS ) -Institut de Biologie Intégrative de la Cellule ( I2BC ), and Université Paris-Sud - Paris 11 ( UP11 ) -Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ) -Université Paris-Sud - Paris 11 ( UP11 ) -Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS )

Subjects
Energy transfer, Protozoan Proteins, Nanotechnology, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Biochemistry, Article, peridinin-chlorophyll-protein, chemistry.chemical_compound, Molecular Biology, Chemistry, photoprotection, Cell Biology, General Medicine, Photochemical Processes, 021001 nanoscience & nanotechnology, light-harvesting, Carotenoids, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Peridinin, [ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry, Dinoflagellida, peridinin, 0210 nano-technology
Abstract

Peridinin-Chlorophyll-a-Proteins (PCPs) are water-soluble light harvesting complexes from dinoflagellates. They have unique light-harvesting and energy transfer properties which have been studied in details in the last 15 years. This review aims to give an overview on all the main aspects of PCPs photophysics, with an emphasis on some aspects which have not been reviewed in details so far, such as vibrational spectroscopy studies, theoretical calculations, and magnetic resonance studies. A paragraph on the present development of PCPs towards technological applications is also included.

Published
2014

16. Discovery of a Peptide Nucleic Acid (PNA) aptamer for cardiac troponin I: Substituting DNA with neutral PNA maintains picomolar affinity and improves performances for electronic sensing with graphene field-effect transistors (gFET)

Author

Teresa Rodrigues, Federica Curti, Yann R. Leroux, Alexandre Barras, Quentin Pagneux, Henri Happy, Christoph Kleber, Rabah Boukherroub, Roger Hasler, Stefano Volpi, Maria Careri, Roberto Corradini, Sabine Szunerits, Wolfgang Knoll, Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 (IEMN), Centrale Lille-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)-JUNIA (JUNIA), Université catholique de Lille (UCL)-Université catholique de Lille (UCL), Austrian Institute of Technology [Vienna] (AIT), Università degli studi di Parma = University of Parma (UNIPR), Institut des Sciences Chimiques de Rennes (ISCR), 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), NanoBioInterfaces - IEMN (NBI - IEMN), Université catholique de Lille (UCL)-Université catholique de Lille (UCL)-Centrale Lille-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)-JUNIA (JUNIA), Carbon - IEMN (CARBON - IEMN), Dipartimento di Scienze Chimiche,della Vita e della Sostenibilità Ambientale, Danube Private University [Krems, Autriche] (DPU), and Financial supports from the Centre National de la Recherche Scientifique (CNRS), the University of Lille are acknowledged. This work has benefited from the equipment and framework of the COMP-HUB Initiative, funded by the ‘Departments of Excellence’ program of the Italian Ministry for University and Research (MUR, 2018–2022) for the Department of Chemistry, Life Sciences and Environmental Sustainability of the University of Parma. The TeachInParma Program is also acknowledged for sponsoring supervision and collaborative work of WK at the University of Parma premises

Subjects
Graphene-based field effect transistor, [SDV.BIO]Life Sciences [q-bio]/Biotechnology, Aptamer, Peptide nucleic acid, Cardiac troponin I, Biomedical Engineering, Pharmaceutical Science, General Materials Science, Bioengineering, [SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics, Biosensor, Biotechnology
Abstract

International audience; DNA-based aptamers are widely employed as bioreceptors, owing to their tuneable affinity and specificity towards their targets. The use of peptide nucleic acids (PNAs) has instead proven challenging for this purpose, due to the absence of selection methods for the independent discovery of suitable receptors and due to the difficult mimicry of established DNA-based ones. Despite that PNAs exceed homologous DNA or RNA in terms of complementary base pairing, they can fail to reproduce alternative modes of binding because of their different structural features. The remarkable stability and charge distribution of PNAs could be beneficial to produce sensing bioreceptors, especially in the development of electronic devices such as field-effect transistor-based (FET) biosensors. We hereby report for the first time a high-affinity PNA aptamer for cardiac Troponin I (cTnI), a biomarker of acute myocardial infarction, able to interact with this specific protein in the picomolar range. The PNA aptamer was immobilized onto a graphene-based FET (gFET) transducer, and its ability in the direct detection of cTnI was compared with that of a DNA-based one of the same sequence. Similar dissociation constants were recorded for both receptors in 0.01 × PBS, as well as comparable detection limits of 6.0 ± 1.0 pg mL-1 (PNA aptamer) and 3.3 ± 0.7 pg mL-1 (DNA aptamer). Apart from the non-trivial demonstration that a PNA can behave as an aptamer, the tested receptor proved to be more consistent upon working in more complex biological matrices.

Published
2023

17. The Astounding World of Glycans from Giant Viruses

Author

Immacolata Speciale, Anna Notaro, Chantal Abergel, Rosa Lanzetta, Todd L. Lowary, Antonio Molinaro, Michela Tonetti, James L. Van Etten, Cristina De Castro, Università degli Studi di Napoli 'Parthenope' = University of Naples (PARTHENOPE), Information génomique et structurale (IGS), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Academia Sinica, Università degli studi di Genova = University of Genoa (UniGe), University of Nebraska–Lincoln, University of Nebraska System, European Project: 832601,Cells and giant viruses: a win-win co-evolution, University of Naples Federico II = Università degli studi di Napoli Federico II, Dipartimento di Scienze Chimiche, University of Alberta, University of Genova, University of Nebraska [Kearney] (UNK), Speciale, Immacolata, Notaro, Anna, Abergel, Chantal, Lanzetta, Rosa, Lowary, Todd L, Molinaro, Antonio, Tonetti, Michela, Van Etten, James L, and De Castro, Cristina

Subjects
Giant Viruse, Glycoside Hydrolases, Glycoside Hydrolase, Carbohydrates, Glycosyltransferases, General Chemistry, Genomics, Peptides and proteins, Viral Proteins, Polysaccharides, Giant Viruses, Viruses, [SDV.MP.VIR]Life Sciences [q-bio]/Microbiology and Parasitology/Virology, Viral Protein, Infectious diseases, Glycoprotein, Sugar, Sugars, Polysaccharide, Glycosyltransferase, Glycoproteins
Abstract

International audience; Viruses are a heterogeneous ensemble of entities, all sharing the need for a suitable host to replicate. They are extremely diverse, varying in morphology, size, nature, and complexity of their genomic content. Typically, viruses use host-encoded glycosyltransferases and glycosidases to add and remove sugar residues from their glycoproteins. Thus, the structure of the glycans on the viral proteins have, to date, typically been considered to mimick those of the host. However, the more recently discovered large and giant viruses differ from this paradigm. At least some of these viruses code for an (almost) autonomous glycosylation pathway. These viral genes include those that encode the production of activated sugars, glycosyltransferases, and other enzymes able to manipulate sugars at various levels. This review focuses on large and giant viruses that produce carbohydrate-processing enzymes. A brief description of those harboring these features at the genomic level will be discussed, followed by the achievements reached with regard to the elucidation of the glycan structures, the activity of the proteins able to manipulate sugars, and the organic synthesis of some of these virus-encoded glycans. During this progression, we will also comment on many of the challenging questions on this subject that remain to be addressed. CONTENTS AJ 4.2. Chlorovirus N-Glycans AJ 5. Conclusions and Future Perspectives AN Author Information

Published
2022

18. Arzanol, a prenylated heterodimeric phloroglucinyl pyrone, inhibits eicosanoid biosynthesis and exhibits anti-inflammatory efficacy in vivo

Author

Friederike Dehm, Lidia Sautebin, Andreas Koeberle, Federica Pollastro, Antonietta Rossi, Julia Bauer, Hinnak Northoff, Oliver Werz, Giovanni Appendino, Bauer, J, Koeberle, A, Dehm, F, Pollastro, F, Appendino, G, Northoff, H, Rossi, Antonietta, Sautebin, Lidia, Werz, O., Eberhard Karls Universität Tübingen = Eberhard Karls University of Tuebingen, Department of Experimental Pharmacology, University of Naples Federico II, Dipartimento di Scienze Chimiche, DIPARTIMENTO DI SCIENZE CHIMICHE, University Medical Center, and VU University Medical Center [Amsterdam]

Subjects
Male, cicloossigenasi, Thromboxane, Prostaglandin, Pharmacology, Phloroglucinol, Carrageenan, 01 natural sciences, Biochemistry, 5-lipossigenasi, Cell Line, 03 medical and health sciences, chemistry.chemical_compound, In vivo, Arzanolo, Animals, Humans, Molecular Biology, Pleurisy, 030304 developmental biology, 0303 health sciences, Leukotriene, Arachidonate 5-Lipoxygenase, biology, Dose-Response Relationship, Drug, 010405 organic chemistry, Chemistry, leukotriene, Anti-Inflammatory Agents, Non-Steroidal, Stereoisomerism, In vitro, 0104 chemical sciences, 3. Good health, Rats, Eicosanoid, inflammation, Pyrones, Arachidonate 5-lipoxygenase, biology.protein, 5-lipoxygenase, Eicosanoids, lipids (amino acids, peptides, and proteins), Cyclooxygenase, prostaglandin
Abstract

Based on its capacity to inhibit in vitro HIV-1 replication in T cells and the release of pro-inflammatory cytokines in monocytes, the prenylated heterodimeric phloroglucinyl α-pyrone arzanol was identified as the major anti-inflammatory and anti-viral constituent from Helichrysum italicum. We have now investigated the activity of arzanol on the biosynthesis of pro-inflammatory eicosanoids, evaluating its anti-inflammatory efficacy in vitro and in vivo. Arzanol inhibited 5-lipoxygenase (EC 7.13.11.34) activity and related leukotriene formation in neutrophils, as well as the activity of cyclooxygenase (COX)-1 (EC 1.14.99.1) and the formation of COX-2-derived prostaglandin (PG)E(2)in vitro (IC(50)=2.3-9μM). Detailed studies revealed that arzanol primarily inhibits microsomal PGE(2) synthase (mPGES)-1 (EC 5.3.99.3, IC(50)=0.4μM) rather than COX-2. In fact, arzanol could block COX-2/mPGES-1-mediated PGE(2) biosynthesis in lipopolysaccharide-stimulated human monocytes and human whole blood, but not the concomitant COX-2-derived biosynthesis of thromboxane B(2) or of 6-keto PGF(1α), and the expression of COX-2 or mPGES-1 protein was not affected. Arzanol potently suppressed the inflammatory response of the carrageenan-induced pleurisy in rats (3.6mg/kg, i.p.), with significantly reduced levels of PGE(2) in the pleural exudates. Taken together, our data show that arzanol potently inhibits the biosynthesis of pro-inflammatory lipid mediators like PGE(2)in vitro and in vivo, providing a mechanistic rationale for the anti-inflammatory activity of H. italicum, and a rationale for further pre-clinical evaluation of this novel anti-inflammatory lead.

Published
2010

19. Surface modification of plasma-treated polyamide-6 with fluorinated alcohols and azobenzene compounds using chlorinated phosphazenes as coupling agents

Author

Ahmed Mazzah, charafeddine Jama, Mario Gleria, Léon Gengembre, Roger De Jaeger, Roberto Milani, Alessandro Sassi, Dipartimento di Scienze Chimiche, Università degli Studi di Padova = University of Padua (Unipd), Istituto di Scienze e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche, Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Laboratoire des Procédés d'Élaboration des Réactifs Fonctionnels (PERF), Ecole Nationale Supérieure de Chimie de Lille (ENSCL), Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Laboratoire de catalyse de Lille - UMR 8010 (LCL), Université de Lille, Sciences et Technologies-Centrale Lille-Centre National de la Recherche Scientifique (CNRS), Universita degli Studi di Padova, Dipartimento di Scienze Chimiche dell'Universita di Padova, Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Centrale Lille Institut (CLIL), Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille, Istituto di Scienze e Tecnologie Molecolari (ISTM), Universita degli Studi di Padova-Consiglio Nazionale delle Ricerche [Roma] (CNR), Laboratoire des Procédés d'Elaboration des Rvêtements Fonctionnels (PERF), Ecole Nationale Supérieure de Chimie de Lille (ENSCL)-Centre National de la Recherche Scientifique (CNRS), and National Research Council of Italy | Consiglio Nazionale delle Ricerche (CNR)-Università degli Studi di Padova = University of Padua (Unipd)

Subjects
Chemistry, Substrate (chemistry), 02 engineering and technology, General Chemistry, Plasma, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Grafting, 01 natural sciences, 0104 chemical sciences, Contact angle, chemistry.chemical_compound, [CHIM.POLY]Chemical Sciences/Polymers, X-ray photoelectron spectroscopy, Azobenzene, Polyamide, Polymer chemistry, Surface modification, General Materials Science, 0210 nano-technology
Abstract

International audience; A three-step procedure for surface functionalization of polyamide-6 plates is presented. The substrate was first treated with cold, low pressure Ar plasma to generate surface OH groups, which were successively reacted with chlorophosphazenes to ensure grafting of these mols. Substitution of the residual chlorines of the phosphazenes with fluorinated alcs. and 4-hydroxyazobenzene yielded the final surface modification. Characterization was performed by contact angle, XPS and UV-Vis techniques.

Published
2007

24. Age and formation processes of an Acheulean site with extensive accumulation of large cutting tools: Garba I (Melka Kunture, Upper Awash, Ethiopia)

Author

Sol Sánchez-Dehesa Galán, Eduardo Méndez-Quintas, Jean-Jacques Bahain, Luca di Bianco, Raymonde Bonnefille, Elisa Brunelli, Denis Geraads, Rita Melis, Andrea Serodio Domínguez, Pierre Voinchet, Margherita Mussi, Dipartimento di Scienze Storiche, Archeologiche e Antropologiche dell'Antichità, Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA), Préhistoire et Technologie (PréTech), Université Paris Nanterre (UPN)-Centre National de la Recherche Scientifique (CNRS), Italo-Spanish Archaeological Mission at Melka Kunture and Balchit, Grupo de Estudos de Arqueoloxía, Antigüidade e Territorio (GEAAT), Universidade de Vigo, Instituto de Evolución en África, Histoire naturelle de l'Homme préhistorique (HNHP), Muséum national d'Histoire naturelle (MNHN)-Université de Perpignan Via Domitia (UPVD)-Centre National de la Recherche Scientifique (CNRS), Centre européen de recherche et d'enseignement des géosciences de l'environnement (CEREGE), Institut de Recherche pour le Développement (IRD)-Aix Marseille Université (AMU)-Collège de France (CdF (institution))-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Centre de Recherche en Paléontologie - Paris (CR2P), Muséum national d'Histoire naturelle (MNHN)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Department of Human Evolution [Leipzig], Max Planck Institute for Evolutionary Anthropology [Leipzig], Max-Planck-Gesellschaft-Max-Planck-Gesellschaft, Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Cagliari = University of Cagliari (UniCa), and Muséum national d'Histoire naturelle (MNHN)

Subjects
Archeology, [SHS.ARCHEO]Humanities and Social Sciences/Archaeology and Prehistory, [SHS.ENVIR]Humanities and Social Sciences/Environmental studies, Anthropology, [SDU.STU]Sciences of the Universe [physics]/Earth Sciences, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2022

26. Biomimetic Nanoarchitectures for Light Harvesting: Self-Assembly of Pyropheophorbide-Peptide Conjugates

Author

Andrea Volpato, Luca Bolzonello, Elena Meneghin, Elisabetta Collini, Elisa Frezza, Marina Gobbo, Francesca Biscaglia, Danilo Pedron, Alberta Ferrarini, Dipartimento di Scienze Chimiche dell'Universita di Padova, Cibles Thérapeutiques et conception de médicaments (CiTCoM - UMR 8038), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP)

Subjects
Porphyrins, Letter, Light, Process (engineering), Computer science, Light-Harvesting Protein Complexes, Molecular Conformation, Nanotechnology, Peptide, 02 engineering and technology, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Biomimetic Materials, General Materials Science, Amino Acid Sequence, Physical and Theoretical Chemistry, Adaptation (computer science), ComputingMilieux_MISCELLANEOUS, chemistry.chemical_classification, Physics::Biological Physics, Photosensitizing Agents, 021001 nanoscience & nanotechnology, Nanostructures, 0104 chemical sciences, Kinetics, Spectrometry, Fluorescence, chemistry, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Self-assembly, Peptides, 0210 nano-technology
Abstract

The biological light-harvesting process offers an unlimited source of inspiration. The high level of control, adaptation capability, and efficiency challenge humankind to create artificial biomimicking nanoarchitectures with the same performances to respond to our energy needs. Here, in the extensive search for design principles at the base of efficient artificial light harvesters, an approach based on self-assembly of pigment-peptide conjugates is proposed. The solvent-driven and controlled aggregation of the peptide moieties promotes the formation of a dense network of interacting pigments, giving rise to an excitonic network characterized by intense and spectrally wide absorption bands. The ultrafast dynamics of the nanosystems studied through two-dimensional electronic spectroscopy reveals that the excitation energy is funneled in an ultrafast time range (hundreds of femtoseconds) to a manifold of long-living dark states, thus suggesting the considerable potentiality of the systems as efficient harvesters.

Published
2020

27. Kinetics of mechanochemical transformations

Author

Maria Carta, Andrea Porcheddu, Evelina Colacino, Francesco Delogu, Universita degli Studi di Cagliari [Cagliari], Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Dipartimento di Ingegneria Meccanica, Dipartimento di Scienze Chimiche e Geologiche Centro Grandi Strumenti and INSTM unit, and Università di Cagliari

Subjects
Work (thermodynamics), Materials science, Kinetic model, Kinetics, General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Kinetic equations, Mechanochemistry, [CHIM]Chemical Sciences, Biochemical engineering, Physical and Theoretical Chemistry, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS
Abstract

The use of mechanical forces to activate and drive chemical transformations in solid particulate is attracting remarkable interest in the light of its promising application in a wide spectrum of strategic areas ranging from materials science to fine chemical synthesis and pharmaceutical ingredient production. The capability of enabling solventless processes and fabricating unique materials inaccessible otherwise has made mechanochemistry one of the ten chemical innovations with the highest potential of changing the world. As in the past, so again now, the development of reliable technologies based on mechanochemical transformations cannot be separated from the understanding of the underlying mechanisms, their description and their control. To this aim, in this work we propose a kinetic model that relates macroscopic and microscopic scales while accounting for the statistical nature of the mechanical processing of powder. We discuss several specific case studies and develop the pertinent kinetic equations, showing how they can be used to best fit the experimental data and obtain insight into the microscopic features of mechanical activation.

Published
2020

28. Contribution of DFT to the optimization of Ni-based catalysts for dry reforming of methane: a review

Author

Oualid Alioui, Michael Badawi, Alessandro Erto, Mohammed A. Amin, Vineet Tirth, Byong-Hun Jeon, Saiful Islam, Marco Balsamo, Mirella Virginie, Barbara Ernst, Yacine Benguerba, Université Ferhat-Abbas Sétif 1 [Sétif] (UFAS1), Laboratoire de Physique et Chimie Théoriques (LPCT), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Napoli 'Parthenope' = University of Naples (PARTHENOPE), Taif University (TU), Partenaires INRAE, King Khalid University [Abha], Hanyang University, Dipartimento di Scienze Chimiche, Complesso Universitario Monte Sant’Angelo, University of Naples Federico II = Università degli studi di Napoli Federico II, Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Département Sciences Analytiques et Interactions Ioniques et Biomoléculaires (DSA-IPHC), Institut Pluridisciplinaire Hubert Curien (IPHC), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-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 Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Alioui, O., Badawi, M., Erto, A., Amin, M. A., Tirth, V., Jeon, B. -H., Islam, S., Balsamo, M., Virginie, M., Ernst, B., and Benguerba, Y.

Subjects
Greenhouse ga, Received: 18 April 2021 Revised: 12 Novembre 2021 accepted: 15 Décembre 2021, density functional theory (DFT), Process Chemistry and Technology, dry reforming of methane (drm), methane dissociation, [CHIM]Chemical Sciences, General Chemistry, Ni-based catalyst, Catalysis
Abstract

International audience; In recent years, Density Functional Theory (DFT) simulations have been utilized to gain insight into the Dry Reforming of Methane (DRM) process. It enables new and improved management of current reactions, acquiring extra information about specific elements of the catalytic process, and developing practical methods for rational in silico catalyst design. This study covers the significance of DFT and current research on Ni-based catalysts in the DRM process, including the reaction mechanism, coke production, metal sintering, and metal support interactions. The DFT tool may explain the catalytic characteristics of Ni-based catalysts and their relationship with their catalytic performances, which are necessary tools for a rational design of appropriate catalytic systems for DRM applications.

Published
2022

29. Combined theoretical and experimental kinetic approach for methane conversion on model supported Pd/La0.7MnO3 NGV catalyst: Sensitivity to inlet gas composition and consequence on the Pd-support interface

Author

Yuanshuang Zheng, Amaury Decoster, Andrea Osti, Antonella Glisenti, Jean-Philippe Dacquin, Fabien Dhainaut, Svetlana Heyte, Pascal Granger, Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Dipartimento di Scienze Chimiche [Padova], Università degli Studi di Padova = University of Padua (Unipd), Institute of Condensed Matter Chemistry and Technologies for Energy (ICMATE), National Research Council of Italy | Consiglio Nazionale delle Ricerche (CNR), ANR-18-CE07-0040,SMARTCAT,Catalyseurs de post-traitement intelligent adaptés à l'usage de carburants alternatifs(2018), and ANR-11-EQPX-0037,REALCAT,Plateforme intégREe AppLiquée au criblage haut débit de CATalyseurs pour les bioraffineries(2011)

Subjects
Kinetics, Methane combustion, NGV three-way catalyst, Palladium, Perovskite, Process Chemistry and Technology, [CHIM.CATA]Chemical Sciences/Catalysis, Catalysis
Abstract

International audience; New insights into reaction mechanism for catalytic methane combustion are provided in broad operating conditions on Pd/La0.7MnO3 as model natural gas vehicle catalyst. Under lean and dry conditions, a dual mechanism is suggested with active sites combining reactive oxygen species from La0.7MnO3 and palladium instead of single site reaction mechanism. Aging in wet atmosphere has no consequence on the kinetic behavior. On the other hand, in wet atmosphere near the stoichiometry, strong accumulation of hydroxyl groups on the support would suppress the metal-support interface. Accordingly, methane combustion would take place only on Pd particles.

Published
2022

30. A unique one-body position operator for periodic systems

Author

Stefano Evangelisti, Faten Abu-Shoga, Celestino Angeli, Gian Luigi Bendazzoli, J. Arjan Berger, Groupe Méthodes et outils de la chimie quantique (LCPQ) (GMO), Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), 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)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Islamic University of Gaza (IUG - IU Gaza), Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara = University of Ferrara (UniFE), and Alma Mater Studiorum Università di Bologna [Bologna] (UNIBO)

Subjects
Condensed Matter - Other Condensed Matter, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], FOS: Physical sciences, Other Condensed Matter (cond-mat.other)
Abstract

In this work we proof that the one-body position operator for periodic systems that we have recently proposed [Phys. Rev. B 99, 205144] is unique modulo a phase factor and an additive constant. The proof uses several general physical constraints that a periodic one-body position operator should satisfy. We show that these constraints are sufficient to uniquely define a position operator that is compatible with periodic boundary conditions.

Published
2021

31. Tailoring oxygen evolution performances of carbon nitride systems fabricated by electrophoresis through Ag and Au plasma functionalization

Author

Mattia Benedet, Gian Andrea Rizzi, Alberto Gasparotto, Oleg I. Lebedev, Leonardo Girardi, Chiara Maccato, Davide Barreca, Dipartimento di Scienze Chimiche and INFM-CNR Research Unit, Università degli Studi di Padova = University of Padua (Unipd), Laboratoire de cristallographie et sciences des matériaux (CRISMAT), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-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), Department of Chemical Sciences, and University of Messina

Subjects
Electrophoresis, Oxygen evolution reaction, RF-sputtering, Graphitic carbon nitride, Noble metal nanoparticles, Electrophoresis, RF-sputtering, Oxygen evolution reaction, General Chemical Engineering, [CHIM]Chemical Sciences, Environmental Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, General Chemistry, Graphitic carbon nitride, Noble metal nanoparticles, Industrial and Manufacturing Engineering
Abstract

International audience

Published
2022

37. Redox behavior of CeO2-ZrO2 mixed oxides: I. Influence of redox treatments on high surface area catalysts

Author

Vidal, Hilario, Kaspar, Jan, Pijolat, Michèle, Colon, Gerardo, Cordon, Ana Maria, Perrichon, Vincent, Fally, Fabienne, Dipartimento di Scienze Chimiche, Università degli studi di Trieste, Departamento de Mecánica Estructural y Resistencia de Materiales, dipartimento di scienze chimiche, Laboratoire des Procédés en Milieux Granulaires (LPMG-EMSE), École des Mines de Saint-Étienne (Mines Saint-Étienne MSE), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-Centre National de la Recherche Scientifique (CNRS), Centre Sciences des Processus Industriels et Naturels (SPIN-ENSMSE), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Département Procédés et évolution des systèmes avec solides (ProcESS-ENSMSE), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-SPIN, Laboratoire d'Application de la Chimie à l'Environnement (LACE), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon, Laboratoire Interdisciplinaire de Spectroscopie Electronique (LISE), Facultés Universitaires Notre Dame de la Paix (FUNDP), Università di Trieste, Universidad de Cádiz, Université Lyon 1 LACE UMR CNRS 5634, Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)

Subjects
Magnetic susceptibility, Oxygen storage capacity (OSC), Oxygen buffering capacity (OBC), Raman spectroscopy, [SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering, CeO2-ZrO2 mixed oxides, Temperature-programmed reduction/oxidation (TPR/TPO), X-ray diffraction
Abstract

International audience; Redox and textural/structural properties of high surface area ceria-zirconia mixed oxides with composition ranging from 0 to 85 mol% of ZrO2, have been studied using Raman spectroscopy, X-ray diffraction, textural characterization, magnetic susceptibility measurements, temperature-programmed reduction and oxidation, oxygen storage and buffering capacity measurements. Special attention was given to the effects of aging under redox conditions. Correlation between chemical composition, textural, structural and redox properties of the oxides is reported. While for pure ceria almost no reducibility occurs below 773 K, mixed oxides, independently of their composition, exhibit an oxygen storage and buffering capacity at low temperature, which remains stable even after several oxidation/reduction cycles. This improvement with respect to CeO2 is remarkably high in the oxides with high zirconia content and is not affected by worsening of textural properties induced by redox-aging. Phase transformation and/or structural modification are detected as a consequence of the redox treatments, which could be at the origin of such effects

Published
2000

39. Mechanochemical Rearrangements

Author

Francesco Delogu, David VIRIEUX, Felipe Garcia, Evelina Colacino, Andrea PORCHEDDU, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Dipartimento di Ingegneria Meccanica, Universita degli Studi di Cagliari [Cagliari], Dipartimento di Scienze Chimiche e Geologiche Centro Grandi Strumenti and INSTM unit, Università di Cagliari, Institut d'Investigacions Biomèdiques August Pi i Sunyer (IDIBAPS), and Universitat de Barcelona (UB)

Subjects
Biological Products, 010405 organic chemistry, Organic Chemistry, [CHIM]Chemical Sciences, 010402 general chemistry, 01 natural sciences, ComputingMilieux_MISCELLANEOUS, 0104 chemical sciences
Abstract

Molecular rearrangements are a powerful tool for constructing complex structures in an atom- and step-economic manner, translating multistep transformations into an intrinsically more sustainable process. Mechanochemical molecular rearrangements become an even more appealing eco-friendly synthetic approach, especially for preparing active pharmaceutical ingredients (APIs) and natural products. Still in their infancy, rearrangements promoted by mechanochemistry represent a promising approach for chemists to merge molecular diversity and green chemistry perspectives toward more selective and efficient syntheses with a reduced environmental footprint.

Published
2021

40. The localization spread and polarizability of rings and periodic chains

Author

Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti, J. Arjan Berger, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara = University of Ferrara (UniFE), Alma Mater Studiorum Università di Bologna [Bologna] (UNIBO), Groupe Méthodes et outils de la chimie quantique (LCPQ) (GMO), Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), 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)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), and European Theoretical Spectroscopy Facility (ETSF)

Subjects
Physics, Finite ring, localization spread, Mathematical analysis, Position operator, General Physics and Astronomy, Second moment of area, FOS: Physical sciences, metallic and insulating behavior, periodic chains, polarizability, NO, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Condensed Matter - Other Condensed Matter, Polarizability, Position (vector), Periodic boundary conditions, PE2_7, Boundary value problem, Physical and Theoretical Chemistry, Quantum, ComputingMilieux_MISCELLANEOUS, localization spread, polarizability, periodic chains, metallic and insulating behavior, Other Condensed Matter (cond-mat.other), PE5_2
Abstract

The localization spread gives a criterion to decide between metallic and insulating behavior of a material. It is defined as the second moment cumulant of the many-body position operator, divided by the number of electrons. Different operators are used for systems treated with open or periodic boundary conditions. In particular, in the case of periodic systems, we use the complex position definition, which was already used in similar contexts for the treatment of both classical and quantum situations. In this study, we show that the localization spread evaluated on a finite ring system of radius R with open boundary conditions leads, in the large R limit, to the same formula derived by Resta and co-workers [C. Sgiarovello, M. Peressi, and R. Resta, Phys. Rev. B 64, 115202 (2001)] for 1D systems with periodic Born–von Karman boundary conditions. A second formula, alternative to Resta’s, is also given based on the sum-over-state formalism, allowing for an interesting generalization to polarizability and other similar quantities.

Published
2021

41. Formation and Dispersal of Ash at Open Conduit Basaltic Volcanoes: Lessons From Etna

Author

Edwards, Matthew, Eychenne, Julia, Pioli, Laura, Université de Genève = University of Geneva (UNIGE), Laboratoire Magmas et Volcans (LMV), Institut national des sciences de l'Univers (INSU - CNRS)-Institut de Recherche pour le Développement et la société-Centre National de la Recherche Scientifique (CNRS)-Université Clermont Auvergne (UCA)-Observatoire de Physique du Globe de Clermont-Ferrand (OPGC), Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Clermont Auvergne (UCA)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Clermont Auvergne (UCA), Génétique, Reproduction et Développement (GReD), Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université Clermont Auvergne (UCA), Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Cagliari = University of Cagliari (UniCa), ANR-10-LABX-0006,CLERVOLC,Clermont-Ferrand centre for research on volcanism(2010), ANR-16-IDEX-0001,CAP 20-25,CAP 20-25(2016), Jouhannel, Sylvaine, Laboratoires d'excellence - Clermont-Ferrand centre for research on volcanism - - CLERVOLC2010 - ANR-10-LABX-0006 - LABX - VALID, and CAP 20-25 - - CAP 20-252016 - ANR-16-IDEX-0001 - IDEX - VALID

Subjects
volcanic hazard, [SDU.STU.VO] Sciences of the Universe [physics]/Earth Sciences/Volcanology, [SDU.STU.VO]Sciences of the Universe [physics]/Earth Sciences/Volcanology, General Earth and Planetary Sciences, explosive volcanism, tephra dispersal, ash morphology, magma fragmentation
Abstract

co-auteur étranger; International audience; Open conduit volcanoes are characterized by frequent, small scale explosive eruptions, which have a significant impact. Ash-forming explosions are impacting over larger areas with respect to effusive or poorly explosive events and, consequently, are more significant for hazard assessments. Quantifying the hazard associated with them requires understanding the processes and parameters controlling explosive style, and tephra dispersal and obtaining a comprehensive dataset to constrain syn-eruptive dynamics and particle transport in the volcanic plume. We present a study focused on Etna volcano (Italy), which, despite its continuous outgassing through the summit vents, has very frequent explosive eruptions dispersing ash along the southern Mediterranean area. The goal of this study is to obtain a statistically valid dataset on ash morphology and texture and investigate how various particle types distribute spatially in the tephra blanket. We chose a small scale, ash-forming eruption occurred in May 2016, sampled a few hours after tephra deposition. Analyses of grainsize distribution were coupled with further data on tephra texture and morphology, and numerical simulations. Several components were identified based either on purely textural or purely shape characteristics. Shape parameters related to the form of the grains (aspect ratio) are consistent across grainsizes and components. However, roughness parameters (solidity, convexity, concavity index) vary non-uniformly with particle size and componentry. Ash was formed through complex fragmentation of heterogenous magma, starting in the conduit, extending to the explosion jet, and resulting into a large variability of particle shapes, density and textures which distribute non-uniformly across grainsizes. This variability determines variable traveling potential within the volcanic plume and thus non uniform distribution in the deposit. Componentry variations along the dispersal axis suggest that density is the most effective parameter in controlling particle settling. However, extreme shapes, such as very elongated particles formed by surface tension instabilities in the jet, have the largest potential of being transported in the plume and can disperse downwind up to tens of km. Our results suggest that heterogeneities in textures and morphologies of particles are fundamental characteristics of tephra from frequently erupting volcanoes and should be accounted for plume dispersal modelling and hazard assessment.

Published
2021

50. Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory

Author

Silvio Pipolo, Stefano Corni, Tommaso Giovannini, Tor S. Haugland, Jacopo Fregoni, Henrik Koch, Université de Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, Istituto Nanoscienze [Modena] [CNR NANO], Dipartimento di Scienze Chimiche [Padova], Norwegian University of Science and Technology [Trondheim] [NTNU], Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181, Scuola Normale Superiore di Pisa [SNS], Università degli Studi di Padova = University of Padua (Unipd), Istituto Nanoscienze [Modena] (CNR NANO), Norwegian University of Science and Technology [Trondheim] (NTNU), Norwegian University of Science and Technology (NTNU), Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Scuola Normale Superiore di Pisa (SNS), Fregoni, J., Haugland, T. S., Pipolo, S., Giovannini, T., Koch, H., and Corni, S.

Subjects
Electromagnetic field, Plexcitons, Nanoplasmonics, Plexciton, Letter, FOS: Physical sciences, Physics::Optics, Bioengineering, 02 engineering and technology, Polaritonic Chemistry, Cavity-QED, Quantum Nanoparticles, Quantum Chemistry, Quantum coupling, 01 natural sciences, Molecular physics, Nanoplasmonic, Quantum state, Physics - Chemical Physics, 0103 physical sciences, Polariton, Polaritonics, General Materials Science, 010306 general physics, Plasmon, Settore CHIM/02 - Chimica Fisica, Physics, Chemical Physics (physics.chem-ph), Condensed Matter::Other, Mechanical Engineering, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 3. Good health, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Coupled cluster, 0210 nano-technology, Physics - Optics, Localized surface plasmon, Optics (physics.optics)
Abstract

Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields within nano-metric volumes. As a consequence, the molecules experience a remarkably strong interaction with the electromagnetic field, to such an extent that the quantum states of the system become hybrids between light and matter: polaritons. Here we present a non-perturbative method to simulate the emerging properties of such polaritons: it combines a high-level quantum chemical description of the molecule with a quantized description of the localized surface plasmons in the nanocavity. We apply the method to molecules of realistic complexity in a typical plasmonic nanocavity, featuring also a subnanometric asperity (picocavity). Our results disclose the effects of the mutual polarization and correlation of plasmons and molecular excitations, disregarded so far. They also quantify to what extent the molecular charge density can be manipulated by nanocavities, and stand as benchmarks to guide the development of methods for molecular polaritonics., Comment: 13 Pages Main text, 4 Figures and 11 pages Supporting Information

Published
2021

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