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1. Two‐Photon Absorption Properties in 'Push‐Pull' Ruthenium Nitrosyl Complexes with various Fluorenylterpyridine‐Based Ligands

Author

Valerii Bukhanko, Norberto Farfán, Marine Tassé, Rodrigo M. Barba-Barba, Gabriel Ramos-Ortiz, Isabelle Malfant, Rosa Santillan, Pascal G. Lacroix, Andrés Felipe León-Rojas, Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Instituto de Quı́mica, Universidad Nacional Autónoma de México, Universidad Nacional Autónoma de México (UNAM), Centro de Investigaciones en Optica (CIO), Consejo Nacional de Ciencia y Tecnología [Mexico] (CONACYT), and Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV)

Subjects
010405 organic chemistry, Chemistry, Photochemistry, chemistry.chemical_element, Ruthenium nitrosyl, Ligands design, 010402 general chemistry, 01 natural sciences, Two-photon absorption, 3. Good health, 0104 chemical sciences, Ruthenium, Inorganic Chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Push pull
Abstract

International audience; Using the compound [RuII(FT)(bipy)(NO)](PF6)3 (FT is the electron‐rich 4’‐(2‐fluorenyl)‐2,2’:6’,2’’‐terpyridine ligand and bipy is 2–2’bipyridine) as a reference, two new compounds are presented in which carbon‐carbon double and triple bonds are inserted between the fluorenyl substituent and the terpyridine to provide an extended conjugation path. The electronic properties of the three complexes are compared experimentally by UV‐visible spectroscopy and computationally by means of the density functional theory. All of them exhibit a capability for NO release under irradiation on their low‐energy transition located in the 400–500 nm range, with a quantum yield around 0.01. Their two‐photon absorption (TPA) cross sections are investigated by the Z‐scan technique at λ=800 nm. While the reference compound exhibits a cross‐section equal to 108 GM, the introduction of double and triple bonds leads to increased cross‐sections equal to 131 GM and 150 GM, respectively. These values are discussed in reference to the two‐level model in use for “push‐pull” dipolar TPA chromophores.

Published
2021
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2. Synthesis and optical properties of 1-ethyl-indol-3-yl-substituted aza-BODIPY dyes at the 1,7-positions

Author

Luis Loaeza, Valérie Maraval, Norberto Farfán, Geraldyne Castro, Ricardo Corona-Sánchez, Rosa Santillan, Margarita Romero-Ávila, Remi Chauvin, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Departemento de Quimica, Universidad Autonoma Metropolitana-Iztapalapa, Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV), CONACYT grant (576732), CONACYT, PAIP, PAPIIT (IN 222819), French-Mexican International Laboratory (LIA-LCMMC-CONACYT) programs, Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), and Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Indol-3-yl substituents, Chloroform, Absorption spectroscopy, 010405 organic chemistry, Band gap, Organic Chemistry, Aza-BODIPY, 010402 general chemistry, Photochemistry, 01 natural sciences, Biochemistry, 0104 chemical sciences, Organic semiconductor, chemistry.chemical_compound, Near-infrared, chemistry, Extinction (optical mineralogy), Drug Discovery, Bathochromic shift, Aza-bodipy, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Absorption (chemistry)
Abstract

International audience; New aza-BODIPYs with significant bathochromic shifts in their UV–vis absorption spectrum were synthesized by the installation of 1-ethyl-indol-3-yl moieties at the 1,7-positions of the aza-BODIPY core bearing 4-substituted phenyl or thien-2-yl groups at the 3,5-positions. The compounds described herein show strong NIR absorptions up to 779 nm, and emissions up to 805 nm in chloroform solution, and present large molar extinction coefficients. The absorption and emission bands of aza–BODIPYs were significantly red-shifted, by ca 100 nm, relative to the 3,5-dianisyl-1,7-diphenyl aza-BODIPY. TD-DFT calculations indicate an effective electronic conjugation between the aza-BODIPY core and the substituents. Absorption of the studied aza-BODIPY derivatives corresponds to a charge transfer from donor substituents toward the boron-centered core. Moreover, computational results show that all the compounds present HOMO–LUMO band gap values that are in the organic semiconductor range.

Published
2021
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3. Physicochemical and computational insight of 19 F NMR and emission properties of meso -( o -aryl)-BODIPYs

Author

Armando Ariza, Mónica Farfán-Paredes, Oscar González-Antonio, Rosa Santillan, Norberto Farfán, Pascal G. Lacroix, Diana E. Tahuilan-Anguiano, Jorge Peon, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Instituto de Quı́mica, Universidad Nacional Autónoma de México, Universidad Nacional Autónoma de México (UNAM), Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV), Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Farmácia da Universidade do Porto, Universidad Nacional Autónoma de México = National Autonomous University of Mexico (UNAM), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), CONACYT A1-S-7642, PAIP and PAPIIP IN222819, and French-Mexican International Laboratory (LIA-LCMMC-CONACYT FONCYT 069/2018)

Subjects
010405 organic chemistry, Aryl, chemistry.chemical_element, General Chemistry, Fluorine-19 NMR, 010402 general chemistry, 01 natural sciences, Catalysis, Spectral line, 0104 chemical sciences, Rotational energy, Electronegativity, chemistry.chemical_compound, chemistry, Computational chemistry, Materials Chemistry, Fluorine, Molecule, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Quantum
Abstract

International audience; A series of electronic and physicochemical parameters were explored to determine their effect on experimental spectroscopic and photophysical data. Through a systematic obtention of a series of meso-(o-aryl)-BODIPYs, 19F NMR spectra were analyzed and their fluorescence quantum yields in several solvents were measured. Experimental values of 19F chemical shift difference ΔδF correlate well with σ-Hammett constants, which is indicative of the inductive nature of the functional groups on the fluorine atoms. A computational DFT exploration of rotational energy barriers, electrostatic potential maps, group electronegativity, charge partitions and hardness/softness provided insight into how those traits can be directly related to the measured features. Expanded understanding of such characteristics provides design arguments and a structure–property relationship, which in a more advantageous way, would help to understand the properties of the synthesized molecules and of future attempts that are structurally related.

Published
2020
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4. Tuning the Cell Uptake and Subcellular Distribution in BODIPY–Carboranyl Dyads: An Experimental and Theoretical Study

Author

Norberto Farfán, Arturo Jiménez-Sánchez, Ricardo Flores-Cruz, Pablo Labra-Vázquez, Justo Cabrera-González, Pascal G. Lacroix, Cristian Guzmán‐Cedillo, Rosario Núñez, Aylin Galindo‐Hernández, Rosa Santillan, Universidad Nacional Autónoma de México = National Autonomous University of Mexico (UNAM), Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Instituto de Quı́mica, Universidad Nacional Autónoma de México, Institut de Ciència de Materials de Barcelona (ICMAB), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV), PAPIIT (IN222819), CONACyT (A1-S-7642), Spanish Ministerio de Economia y Competitividad, MICINN (PID2019-106832RB-100), Generalitat de Catalunya (2017/SGR/1720), Universidad Nacional Autónoma de México (UNAM), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Universidad Nacional Autónoma de México, Consejo Nacional de Ciencia y Tecnología (México), Ministerio de Economía y Competitividad (España), and Generalitat de Catalunya

Subjects
Boron Compounds, Fluorophore, Sonogashira coupling, [CHIM.THER]Chemical Sciences/Medicinal Chemistry, Fluorophores, 010402 general chemistry, 01 natural sciences, Catalysis, Imaging, chemistry.chemical_compound, Boron neutron capture therapy, BODIPY, Humans, [CHIM.COOR]Chemical Sciences/Coordination chemistry, 010405 organic chemistry, Organic Chemistry, General Chemistry, Models, Theoretical, Subcellular localization, Fluorescence, 0104 chemical sciences, 3. Good health, Partition coefficient, chemistry, Theranostic, Lipophilicity, BNCT, Biophysics, Carborane, HeLa Cells
Abstract

A set of BODIPY‐carboranyl dyads synthesized by a Sonogashira cross‐coupling reaction, where different C‐substituted ortho‐ and meta‐carboranyl fragments have been linked to a BODIPY fluorophore is described. Chemical, photophysical and physicochemical analyses are presented, including NMR and SXRD experiments, optical absorption/emission studies and log P measurements. These studies, supported by DFT computations (M06‐2X/6‐31G**) provide an explanation to the largely divergent cell income that these fluorescent carboranyl‐based fluorophores display, for which a structural or physicochemical explanation remains elusive. By studying the cell uptake efficiency and subcellular localization for our set of dyads on living HeLa cells, we tracked the origins of these differences to significant variations in their static dipole moments and partition coefficients, which tune their ability to interact with lipophilic microenvironments in cells. Remarkably, m‐carboranyl‐BODIPY derivatives with a higher lipophilicity are much better internalised by cells than their homologous with o‐carborane, suggesting that m‐isomers are potentially better theranostic agents for in vitro bioimaging and boron carriers for BNCT., The work has been performed within the framework of the French-Mexican International Laboratory (LIA-LCMMC). Authors acknowledge support from PAPIIT (IN222819) and CONACyT. The work was supported by Spanish Ministerio de Economía y Competitividad, MINECO (CTQ2016-75150-R) and Generalitat de Catalunya (2017/SGR/1720). Doctoral scholarships were granted by CONACyT to P.L.-V (337958) and R. F.-C. (576635). We thank María E. Ochoa (CINVESTAV-IPN), Marco A. Leyva (CINVESTAV-IPN) and Flor R. Vega (FQ-UNAM) for NMR/HRMS experiments, SXRD experiments and technical support, correspondingly.

Published
2020
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5. State of the Art of Boron and Tin Complexes in Second- and Third-Order Nonlinear Optics §

Author

Pascal G. Lacroix, Alejandro Enriquez‐Cabrera, Cristina C. Jiménez, Norberto Farfán, Javier Ordóñez-Hernández, Oscar González-Antonio, Rosa Santillan, Pablo Labra-Vázquez, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV)

Subjects
Materials science, Nonlinear optics, Second-Harmonic Generation, chemistry.chemical_element, Organotin complex, 010402 general chemistry, 01 natural sciences, Two-photon absorption, Inorganic Chemistry, lcsh:Inorganic chemistry, Molecule, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Boron, Topology (chemistry), Organoboron complex, 010405 organic chemistry, business.industry, Second-harmonic generation, Chromophore, lcsh:QD146-197, 0104 chemical sciences, chemistry, Optoelectronics, Tin, business
Abstract

International audience; Boron and tin complexes have been a versatile and very interesting scaffold for the design of nonlinear optical (NLO) chromophores. In this paper we present a wide range of reports since the 1990s to date, which include second-order (e.g., second harmonic generation) and third-order (e.g., two-photon absorption) NLO properties. After a short introduction on the origin of the NLO response in molecules, the different features associated with the introduction of these inorganic motifs in the organic-based NLO materials are discussed: Their effect on the accepting/donating capabilities of the substituents, on the efficiency of the _-conjugated linkage, and on the topology of the chromophores which can be tuned from the first generation of “push-pull” chromophores to more sophisticated two- or three-dimensional architectures.

Published
2018
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6. Substituent effects on solvent-free epoxidation catalyzed by dioxomolybdenum(VI) complexes supported by ONO Schiff base ligands

Author

Rosa Santillan, Dominique Agustin, Jean-Claude Daran, Weili Wang, Norberto Farfán, Tomás Alonso Guerrero, Héctor García-Ortega, Rinaldo Poli, Saul R. Merecias, Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), IUT 'A' - Département de Chimie [Castres], Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut Universitaire de Technologie - Paul Sabatier (IUT Paul Sabatier), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, Universidad Nacional Autónoma de México (UNAM), Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut Universitaire de Technologie - Paul Sabatier (IUT Paul Sabatier), Université de Toulouse (UT)-Université de Toulouse (UT), and Universidad Nacional Autónoma de México = National Autonomous University of Mexico (UNAM)

Subjects
Molybdenum, Schiff base, Solvent free, [CHIM.ORGA]Chemical Sciences/Organic chemistry, Substituent, chemistry.chemical_element, Tridentate Schiff-base ligands, Epoxidation, [CHIM.CATA]Chemical Sciences/Catalysis, Organic solvent free, Medicinal chemistry, Acceptor, Catalysis, Inorganic Chemistry, chemistry.chemical_compound, chemistry, Materials Chemistry, Nitro, Organic chemistry, Organic solvent-free, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry
Abstract

International audience; Molybdenum complexes of type [MoO2L](n) (L = tridentate ONO Schiff base ligands based on the salicylidene-2-aminophenolato structure) have been synthesized and used as catalysts for the solvent-free epoxidation of olefins. The effect of donor (diethylamino) and/or acceptor (nitro) substituents has been studied.

Published
2015
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7. Synthesis, X-ray diffraction analysis and nonlinear optical properties of hexacoordinated organotin compounds derived from Schiff bases

Author

Norberto Farfán, Violeta Álvarez-Venicio, Keitaro Nakatani, Blanca M. Muñoz-Flores, Rosa Santillan, Mario Rodríguez, Omar G. Morales-Saavedra, Pascal G. Lacroix, Víctor M. Jiménez-Pérez, Christine Lepetit, Universidad Autonoma de Nuevo Leon [Mexique] (UANL), Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV), Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Centro de Investigaciones en Optica, Laboratorio de Óptica No Lineal, Centro de Ciencias Aplicadas y Desarrollo Tecnológico [México] (CCADET-UNAM), Universidad Nacional Autónoma de México (UNAM), Laboratoire Culture et Communication (LCC), Avignon Université (AU), Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Photophysique et Photochimie Supramoléculaires et Macromoléculaires (PPSM), and École normale supérieure - Cachan (ENS Cachan)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
010405 organic chemistry, Stereochemistry, Chemistry, Ligand, Organic Chemistry, X-ray, chemistry.chemical_element, 010402 general chemistry, Mass spectrometry, 01 natural sciences, Biochemistry, 0104 chemical sciences, Inorganic Chemistry, Crystallography, Elemental analysis, Atom, Octahedral molecular geometry, X-ray crystallography, Materials Chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, Tin
Abstract

International audience; The reaction of N,N-bis(2-hydroxy-4-R-benzylidene)-1,2-phenylendiimine (1 R = OH, 2 R = OMe) with R′2SnO (R′ = Me, n-Bu, Ph) provided six new organotin derivatives: dimethyl-di-n-butyl- and diphenyl[N,N′-bis(3-hydroxysalicylaldehyde)-1,2-phenylenediiminato]tin(IV) (1a), (1b), (1c) as well as dimethyl-di-n-butyl- and diphenyl[N,N′-bis(3-methoxysalicylaldehyde)-1,2-phenylenediiminato]tin(IV), (2a), (2b), (2c), respectively. All compounds were characterized by 1H, 13C and 119Sn-NMR, elemental analysis, UV, IR, and mass spectrometry. Compounds 2a, 2b and 2c were characterized by single-crystal X-ray structure analysis. In the solid state, 2a, 2b, and 2c showed the Schiff bases backbone in a bent arrangement containing a tin atom with distorted octahedral geometry, where the ligand occupies the four equatorial positions and the methyl, n-butyl, or phenyl groups occupy the trans axial positions. The second-order nonlinear optical response of representative organotin compounds 2a–c was estimated by electric field induced second harmonic (EFISH) measurements where interesting βμ values in the promising range of 10–60 × 10−30 esu were evaluated.

Published
2014
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8. Comparative photo-release of nitric oxide from isomers of substituted terpyridinenitrosylruthenium( ii ) complexes: experimental and computational investigations

Author

Joëlle Akl, Patricia Vicendo, Rosa Santillan, Isabelle Malfant, Norberto Farfán, Pascal G. Lacroix, Isabelle Sasaki, Sonia Mallet-Ladeira, Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche pour le Développement (IRD)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences de la Terre [2011-2015] (ISTerre [2011-2015]), Université Joseph Fourier - Grenoble 1 (UJF)-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Institut national des sciences de l'Univers (INSU - CNRS)-Institut de recherche pour le développement [IRD] : UR219-PRES Université de Grenoble-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS), Interactions moléculaires et réactivité chimique et photochimique (IMRCP), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche pour le Développement (IRD)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées, Departamento de Quimica Organica, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Departamen to de Quimica, Centro de Investigacio´n y de Estudios Avanzados del IPN, Institut de Chimie de Toulouse (ICT), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Université de Toulouse (UT), Université de Toulouse (UT)-Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), 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 Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-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)-Centre National de la Recherche Scientifique (CNRS), Universidad Nacional Autónoma de México = National Autonomous University of Mexico (UNAM), Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD), and Universidad Nacional Autónoma de México (UNAM)

Subjects
Stereochemistry, Ligand, Trans effect, Pyridines, Radical, Photoelectron Spectroscopy, chemistry.chemical_element, Quantum yield, Crystal structure, Carbon-13 NMR, Crystallography, X-Ray, Nitric Oxide, Photochemical Processes, Ruthenium, Inorganic Chemistry, Crystallography, chemistry, X-Ray Diffraction, [CHIM]Chemical Sciences, [CHIM.COOR]Chemical Sciences/Coordination chemistry, HOMO/LUMO, ComputingMilieux_MISCELLANEOUS
Abstract

International audience; The 4[prime or minute]-(2-fluorenyl)-2,2[prime or minute]:6[prime or minute],2[prime or minute][prime or minute]-terpyridine (FT) ligand and its cis(Cl,Cl)- and trans(Cl,Cl)-[RuII(FT)Cl2(NO)](PF6) complexes have been synthesized. Both isomers were separated by HPLC and fully characterized by 1H and 13C NMR. The X-ray diffraction crystal structures were solved for FT (Pna21 space group, a = 34.960(4), b = 5.9306(7), c = 9.5911(10) A), and trans(Cl,Cl)-[RuII(FT)Cl2(NO)](PF6)[middle dot]MeOH (P[1 with combining macron] space group, a = 10.3340(5), b = 13.0961(6), c = 13.2279(6) A, [small alpha] = 72.680(2), [small beta] = 70.488(2), [gamma] = 67.090(2)[degree]). Photo-release of NO[radical dot] radicals occurs under irradiation at 405 nm, with a quantum yield of 0.31 and 0.10 for cis(Cl,Cl)-[RuII(FT)Cl2(NO)](PF6) and trans(Cl,Cl)-[RuII(FT)Cl2(NO)](PF6), respectively. This significant difference is likely due to the trans effect of Cl-, which favors the photo-release. UV-visible spectroscopy and cyclic voltammetry indicate the formation of ruthenium(iii) species as photoproducts. A density functional theory (DFT) analysis provides a rationale for the understanding of the photo-physical properties, and allows relating the weakening of the Ru-NO bond, and finally the photo-dissociation, to HOMO [rightward arrow] LUMO excitations.

Published
2014
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9. The amide bridge in donor-acceptor systems: delocalization depends on push-pull stress

Author

Isabelle Malfant, Rosa Santillan, Mauricio Maldonado-Domínguez, Margarita Romero, Norberto Farfán, Pascal G. Lacroix, Blas Flores-Pérez, Rafael Arcos-Ramos, Universidad Nacional Autónoma de México (UNAM), Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV), Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), and Université Fédérale Toulouse Midi-Pyrénées

Subjects
010405 organic chemistry, Chemistry, Solvatochromism, Nonlinear optics, General Chemistry, Electron, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Delocalized electron, chemistry.chemical_compound, Computational chemistry, Intramolecular force, Amide, Materials Chemistry, Molecule, Molecular orbital, [CHIM.COOR]Chemical Sciences/Coordination chemistry
Abstract

International audience; Transmission of electronic information through amide bonds may be, under appropriate conditions, effectively achieved. In this work, a family of explicitly designed donor-(amide bridge)-acceptor architectures was synthesized. NMR studies and UV-vis absorption solvatochromism support that cross-conjugation leads to measurable polarization across push-pull, amide-bridged molecules. Computational analysis of structural parameters and frontier molecular orbitals shows the contribution of an additional, dienoid amide canonical structure to intramolecular electron delocalization, as the electron donor-acceptor strength of the substituents increases. Within the context of nonlinear optics and molecular materials, computational comparison between amide-bridged molecules and those containing typical linkers shows that there is a compromise between nonlinear optical response, ease of synthesis and chemical inertness, making the systems studied herein interesting alternatives for such applications.

Published
2014
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10. Synthesis and fluorescence emission of neutral and anionic di- and tetra-carboranyl compounds

Author

Albert Ferrer-Ugalde, Elba Xochitiotzi, Norberto Farfán, Reijo Sillanpää, Arturo Abreu, Francesc Teixidor, Rosa Santillan, Frédéric Lerouge, Rosario Núñez, Clara Viñas, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), Institut de Ciència de Materials de Barcelona (ICMAB), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), University of Jyväskylä (JYU), Universidad Nacional Autónoma de México (UNAM), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Universidad Nacional Autónoma de México = National Autonomous University of Mexico (UNAM)

Subjects
Boron Compounds, Models, Molecular, Magnetic Resonance Spectroscopy, Substituent, Salt (chemistry), Ether, 010402 general chemistry, Photochemistry, Crystallography, X-Ray, 01 natural sciences, Inorganic Chemistry, chemistry.chemical_compound, Polymer chemistry, Pyridine, Molecule, ta116, Tetramethylammonium, chemistry.chemical_classification, Luminescent Agents, 010405 organic chemistry, [CHIM.ORGA]Chemical Sciences/Organic chemistry, Aryl, [CHIM.MATE]Chemical Sciences/Material chemistry, 0104 chemical sciences, Spectrometry, Fluorescence, chemistry, Carborane
Abstract

A new family of photoluminescent neutral and anionic di-carboranyl and tetra-carboranyl derivatives have been synthesized and characterized. The reaction of α,α'-bis(3,5-bis(bromomethyl)phenoxy-m-xylene with 4 equiv. of the monolithium salt of 1-Ph-1,2-C(2)B(10)H(11) or 1-Me-1,2-C(2)B(10)H(11) gives the neutral tetracarboranyl-functionalized aryl ether derivatives closo-1 and closo-2, respectively. The addition of the monolithium salt of 1-Ph-1,2-closo-C(2)B(10)H(11) to α,α,'-dibromo-m-xylene or 2,6-dibromomethyl-pyridine gives the corresponding di-carboranyl derivatives closo-3 and closo-4. These compounds, which contain four or two closo clusters, were degraded using the classical method, KOH in EtOH, affording the corresponding nido species, which were isolated as potassium or tetramethylammonium salts. All the compounds were characterized by IR, (1)H, (11)B and (13)C NMR spectroscopy, and the crystal structure of closo-3 was analysed by X-ray diffraction. The carboranyl fragments are bonded through CH(2) units to different organic moieties, and their influence on the photoluminescent properties of the final molecules has been studied. All the closo- and nido-carborane derivatives exhibit a blue emission under ultraviolet excitation at room temperature in different solvents. The fluorescence properties of these closo and nido-derivatives depend on the substituent (Ph or Me) bonded to the C(cluster), the solvent polarity, and the organic unit bearing the carborane clusters (benzene or pyridine). In the case of nido-derivatives, an important effect of the cation is also observed.

Published
2011
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11. Synthesis, characterization and nonlinear optical (NLO) properties of a push-pull bisboronate chromophore with a potential electric field induced NLO switch

Author

Norberto Farfán, Jean François Lamère, Rosa Santillan, José María Rivera, Pascal G. Lacroix, Keitaro Nakatani, Laboratoire de chimie de coordination ( LCC ), Centre National de la Recherche Scientifique ( CNRS ), Departamento de Quimica Organica, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Departamen to de Quimica, Centro de Investigacio´n y de Estudios Avanzados del IPN, Laboratoire de Photophysique et Photochimie Supramoléculaires et Macromoléculaires ( PPSM ), École normale supérieure - Cachan ( ENS Cachan ) -Centre National de la Recherche Scientifique ( CNRS ), Institut d'Alembert ( IDA ), Centre National de la Recherche Scientifique ( CNRS ) -École normale supérieure - Cachan ( ENS Cachan ), Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Photophysique et Photochimie Supramoléculaires et Macromoléculaires (PPSM), École normale supérieure - Cachan (ENS Cachan)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut d'Alembert (IDA), and École normale supérieure - Cachan (ENS Cachan)-Centre National de la Recherche Scientifique (CNRS)

Subjects
organometallic chemistry, ab-initio, Field (physics), Hyperpolarizability, rotary motion, 02 engineering and technology, 010402 general chemistry, boron-nitrogen, 01 natural sciences, Molecular physics, neutron-capture therapy, Optics, Electric field, arylboronic acids, Materials Chemistry, molecular hyperpolarizabilities, business.industry, Chemistry, Nonlinear optics, General Chemistry, Chromophore, 021001 nanoscience & nanotechnology, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Intramolecular force, [ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry, Electric potential, 0210 nano-technology, business, Ground state, hyper-rayleigh scattering, crystal-structures, metal-complexes
Abstract

International audience; A new bisboronate with five six-membered ring heterobicycles was prepared by reaction of [2-(2-hydroxy-4-diethylaminobenzylidene)amino]-5-nitroaminophenol and 1,4-phenyldiboronic acid, and its quadratic nonlinear optical (NLO) response was compared to that of a related monoboronate species. A computational investigation conducted within the framework of the DFT theory, at the B3PW91/6-31G* level, indicates that, while the diboronate derivative exhibits a centrosymmetric conformation in the ground state, and hence a vanishing quadratic hyperpolarizability (beta), the application of an external electric field provides a gradual intramolecular rotation of the two "push-pull'' sub-units which reaches 128 degrees for a field intensity of 10(-3) a.u. and leads to a beta value equal to 49.2 x 10(-30) cm(5) esu(-1). This result suggests a possibility for a molecular NLO switch induced by an electric field in such systems. Experimentally, the NLO response measured by the electric field induced second harmonic (EFISH) technique indicates an NLO response (expressed as the mu x beta product) 1.95 times larger for the bisboronate than for the monoboronate analogue, thus suggesting that, although the ground state conformation is centrosymmetric, the "push-pull'' sub-units are in quasi-free rotation at room temperature.

Published
2006
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