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Téléphone
05 40 00 22 81
Groupe de recherche
Chimie Théorique et Modélisation
Statut
Permanent
Poste
ITA/BIATSS
Batiment
A12
Etage
3° Est
Publications
(). Photogeneration of Chlorine Radical from a Self-Assembled Fluorous 4CzIPN•Chloride Complex: Application in C−H Bond Functionalization. In Angewandte Chemie - International Edition (Vol. 63, Issue 26, p. e202402964). https://doi.org/10.1002/anie.202402964
(). Selective One-Pot Synthesis of Sorbitans (1,4-Sorbitan and 3,6-Sorbitan) from Glucose via Catalytic Hydrogenation and CO2 -Mediated Dehydration. In ACS Sustainable Chemistry and Engineering (Vol. 12, Issue 19, p. 7276-7288). https://doi.org/10.1021/acssuschemeng.3c08156
(). What the anion tells us about the structure of tetrabutylammonium salt/phenol-based deep eutectic solvents? A combined infrared spectroscopic and DFT study. In Journal of Molecular Liquids (Vol. 386, p. 122505). https://doi.org/10.1016/j.molliq.2023.122505
(). Ring-Opening Copolymerization of α-Hydroxy-γ-butyrolactone and ϵ-Caprolactone. Toward the Metal-Free Synthesis of Functional Polyesters. In ACS Applied Polymer Materials (Vol. 5, Issue 8, p. 6685-6694). https://doi.org/10.1021/acsapm.3c01303
(). In operando simultaneous ATR-IR/Raman spectroscopic investigation of the catalytic activity of supported Pt, Ru, and Pd catalysts in H/D exchange reactions between H2 and D2 O. In Molecular Catalysis (Vol. 547, p. 113279). https://doi.org/10.1016/j.mcat.2023.113279
(). Singlet Oxygen Responsive Molecular Receptor to Modulate Atropisomerism and Cation Binding. In Chemistry - A European Journal (Vol. 29, Issue 12, p. e202203210). https://doi.org/10.1002/chem.202203210
(). Chiral Anthranyl Trifluoromethyl Alcohols: Structures, Oxidative Dearomatization and Chiroptical Properties. In Chemistry - A European Journal (Vol. 28, Issue 72, p. e202202695). https://doi.org/10.1002/chem.202202695
(). Collision-Induced infrared absorption and Raman scattering of H2 in supercritical CO2 . In Journal of Molecular Liquids (Vol. 360, p. 119455). https://doi.org/10.1016/j.molliq.2022.119455
(). Catalyst-Free Approach for the Degradation of Bio- and CO2 -Sourced Polycarbonates: A Step toward a Circular Plastic Economy. In ACS Sustainable Chemistry and Engineering (Vol. 10, Issue 27, p. 8863-8875). https://doi.org/10.1021/acssuschemeng.2c01891
(). Unifying Step-Growth Polymerization and On-Demand Cascade Ring-Closure Depolymerization via Polymer Skeletal Editing. In Macromolecules (Vol. 55, Issue 11, p. 4637-4646). https://doi.org/10.1021/acs.macromol.2c00696
(). En Route to CO2 ‐Based (a)Cyclic Carbonates and Polycarbonates from Alcohols Substrates by Direct and Indirect Approaches. In Catalysts (Vol. 12, Issue 2, p. 124). https://doi.org/10.3390/catal12020124
(). Hydrogenation of Sugars to Sugar Alcohols in the Presence of a Recyclable Ru/Al2 O3 Catalyst Commercially Available. In ACS Sustainable Chemistry and Engineering (Vol. 9, Issue 28, p. 9240-9247). https://doi.org/10.1021/acssuschemeng.1c01422
(). Visible-light induced photochemistry of Electron Donor-Acceptor Complexes in Perfluoroalkylation Reactions: Investigation of halogen bonding interactions through UV–Visible absorption and Raman spectroscopies combined with DFT calculations. In Journal of Molecular Liquids (Vol. 333, p. 115993). https://doi.org/10.1016/j.molliq.2021.115993
(). Study of the Ge20 Te80-x Sex glassy structures by combining solid state NMR, vibrational spectroscopies and DFT modelling. In Journal of Solid State Chemistry (Vol. 297, p. 122062). https://doi.org/10.1016/j.jssc.2021.122062
(). Chemo- and Regioselective Additions of Nucleophiles to Cyclic Carbonates for the Preparation of Self-Blowing Non-Isocyanate Polyurethane Foams. In Angewandte Chemie - International Edition (Vol. 59, Issue 39, p. 17033-17041). https://doi.org/10.1002/anie.202006267
(). One-pot synthesis of isosorbide from cellulose or lignocellulosic biomass: a challenge?. In Beilstein Journal of Organic Chemistry (Vol. 16, p. 1713-1721). https://doi.org/10.3762/BJOC.16.143
(). A Catalytic Domino Approach toward Oxo-Alkyl Carbonates and Polycarbonates from CO2 , Propargylic Alcohols, and (Mono- And Di-)Alcohols. In ACS Sustainable Chemistry and Engineering (Vol. 8, Issue 26, p. 9698-9710). https://doi.org/10.1021/acssuschemeng.0c01787
(). The coupling of CO2 with diols promoted by organic dual systems: Towards products divergence via benchmarking of the performance metrics. In Journal of CO2 Utilization (Vol. 38, p. 88-98). https://doi.org/10.1016/j.jcou.2020.01.003
(). Singlet oxygen stimulus for switchable functional organic cages. In Chemical Science (Vol. 11, Issue 6, p. 1478-1484). https://doi.org/10.1039/c9sc05354a
(). Experimental and Theoretical Investigation on the OH + CH3 C(O)CH3 Reaction at Interstellar Temperatures (T = 11.7-64.4 K). In ACS Earth and Space Chemistry (Vol. 3, Issue 9, p. 1873-1883). https://doi.org/10.1021/acsearthspacechem.9b00144
(). Multimodal Structural Characterization of Ge-S-I Glasses by Combination of DFT Calculation and IR and Polarized Raman Spectroscopy. In Journal of Physical Chemistry C (Vol. 123, Issue 6, p. 3758-3769). https://doi.org/10.1021/acs.jpcc.8b11187
(). Structure and Properties of Gallium-Rich Sodium Germano-Gallate Glasses. In Journal of Physical Chemistry C (Vol. 123, Issue 2, p. 1370-1378). https://doi.org/10.1021/acs.jpcc.8b08632
(). Boosting the Catalytic Performance of Organic Salts for the Fast and Selective Synthesis of α-Alkylidene Cyclic Carbonates from Carbon Dioxide and Propargylic Alcohols. In ChemCatChem (Vol. 10, Issue 12, p. 2584-2592). https://doi.org/10.1002/cctc.201800063
(). Tetrabutylammonium Salts: Cheap Catalysts for the Facile and Selective Synthesis of α-Alkylidene Cyclic Carbonates from Carbon Dioxide and Alkynols. In ChemCatChem (Vol. 10, Issue 5, p. 956-960). https://doi.org/10.1002/cctc.201701567
(). On the phase behaviour of oxetane-CO2 and propargylic alcohols-CO2 binary mixtures by in situ infrared micro-spectrometry. In Journal of Supercritical Fluids (Vol. 128, p. 308-313). https://doi.org/10.1016/j.supflu.2017.03.009
(). Theoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures. In Journal of Molecular Modeling (Vol. 23, Issue 9, p. 264). https://doi.org/10.1007/s00894-017-3431-8
(). Organocatalytic Coupling of CO2 with a Propargylic Alcohol: A Comprehensive Mechanistic Study. In ChemSusChem (Vol. 10, Issue 6, p. 1241-1248). https://doi.org/10.1002/cssc.201601524
(). Organocatalytic Coupling of CO2 with Oxetane. In ChemSusChem (Vol. 10, Issue 6, p. 1128-1138). https://doi.org/10.1002/cssc.201601185
(). Binding energies: New values and impact on the efficiency of chemical desorption. In Molecular Astrophysics (Vol. 6, p. 22-35). https://doi.org/10.1016/j.molap.2017.01.002
(). DFT investigation of the reaction mechanism for the guanidine catalysed ring-opening of cyclic carbonates by aromatic and alkyl-amines. In RSC Advances (Vol. 7, Issue 31, p. 18993-19001). https://doi.org/10.1039/c7ra00220c
(). Organocatalyzed coupling of carbon dioxide with epoxides for the synthesis of cyclic carbonates: Catalyst design and mechanistic studies. In Catalysis Science and Technology (Vol. 7, Issue 13, p. 2651-2684). https://doi.org/10.1039/c7cy00438a
(). Quantum Tunneling Enhancement of the C + H2 O and C + D2 O Reactions at Low Temperature. In Journal of Physical Chemistry Letters (Vol. 7, Issue 18, p. 3641-3646). https://doi.org/10.1021/acs.jpclett.6b01637
(). A comprehensive density functional theory study of the key role of fluorination and dual hydrogen bonding in the activation of the epoxide/CO2 coupling by fluorinated alcohols. In RSC Advances (Vol. 6, Issue 43, p. 36327-36335). https://doi.org/10.1039/c6ra03427f
(). Comparison of electron and chemical ionization modes for the quantification of thiols and oxidative compounds in white wines by gas chromatography-tandem mass spectrometry. In Journal of Chromatography A (Vol. 1415, p. 123-133). https://doi.org/10.1016/j.chroma.2015.08.027
(). Organocatalytic promoted coupling of carbon dioxide with epoxides: a rational investigation of the cocatalytic activity of various hydrogen bond donors. In Catalysis Science and Technology (Vol. 5, Issue 9, p. 4636-4643). https://doi.org/10.1039/c5cy00891c
(). Fluorinated alcohols as activators for the solvent-free chemical fixation of carbon dioxide into epoxides. In ChemSusChem (Vol. 8, Issue 11, p. 1845-1849). https://doi.org/10.1002/cssc.201500103
(). Photochemistry of naphthopyrans and derivatives: A computational experiment for upper-level undergraduates or graduate students. In Journal of Chemical Education (Vol. 91, Issue 6, p. 924-928). https://doi.org/10.1021/ed5000845
(). Charge dissociation at interfaces between discotic liquid crystals: The surprising role of column mismatch. In Journal of the American Chemical Society (Vol. 136, Issue 7, p. 2911-2920). https://doi.org/10.1021/ja4114769
(). Theoretical study on the chemical fixation of carbon dioxide with propylene oxide catalyzed by ammonium and guanidinium salts. In Catalysis Science and Technology (Vol. 4, Issue 6, p. 1585-1597). https://doi.org/10.1039/c3cy00955f
(). Interfacial dipole and band bending in model pentacene/C60 heterojunctions. In International Journal of Quantum Chemistry (Vol. 113, Issue 4, p. 580-584). https://doi.org/10.1002/qua.24006
(). Structure and absorption properties of the C212 dye chemisorbed onto the TiO2 (1 0 1) anatase surface. In Chemical Physics Letters (Vol. 556, p. 151-157). https://doi.org/10.1016/j.cplett.2012.11.024
(). The gas-phase chemistry of carbon chains in dark cloud chemical models. In Monthly Notices of the Royal Astronomical Society (Vol. 437, Issue 1, p. 930-945). https://doi.org/10.1093/mnras/stt1956
(). Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers. In AIP Conference Proceedings (Vol. 1504, p. 559-562). https://doi.org/10.1063/1.4771758
(). Gas-phase kinetics of the hydroxyl radical reaction with allene: Absolute rate measurements at low temperature, product determinations, and calculations. In Journal of Physical Chemistry A (Vol. 116, Issue 45, p. 10871-10881). https://doi.org/10.1021/jp304831x
(). Silylboranes as new sources of silyl radicals for chain-transfer reactions. In Chemistry - A European Journal (Vol. 18, Issue 3, p. 940-950). https://doi.org/10.1002/chem.201102318
(). Structural and electronic properties of the TTF/ZnO(10-10) interface: Insights from modeling. In Journal of Physical Chemistry Letters (Vol. 3, Issue 1, p. 58-63). https://doi.org/10.1021/jz201433n
(). Allylsilanes in "tin-free" oximation, alkenylation, and allylation of alkyl halides. In Chemistry - A European Journal (Vol. 17, Issue 49, p. 13904-13911). https://doi.org/10.1002/chem.201101842
(). Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis. In Journal of Physical Chemistry C (Vol. 115, Issue 47, p. 23315-23322). https://doi.org/10.1021/jp208328n
(). Supramolecular organization and charge transport properties of self-assembled π-π Stacks of perylene diimide dyes. In Journal of Physical Chemistry B (Vol. 115, Issue 18, p. 5593-5603). https://doi.org/10.1021/jp111422v
(). On the interaction between supercritical CO2 and epoxides combining infrared absorption spectroscopy and quantum chemistry calculations. In Physical Chemistry Chemical Physics (Vol. 13, Issue 20, p. 9209-9215). https://doi.org/10.1039/c0cp02539a
(). Gas-phase kinetics of hydroxyl radical reactions with C3 H 6 and C4 H8 : Product branching ratios and OH addition site-specificity. In Journal of Physical Chemistry A (Vol. 114, Issue 51, p. 13326-13336). https://doi.org/10.1021/jp107217w
(). Fragmentation of β-silyl radicals. A computational study. In Organometallics (Vol. 29, Issue 11, p. 2406-2412). https://doi.org/10.1021/om900940n
(). On the interface dipole at the pentacene-fullerene heterojunction: A theoretical study. In Journal of Physical Chemistry C (Vol. 114, Issue 7, p. 3215-3224). https://doi.org/10.1021/jp910005g
(). Nonlinear and chiro-optical properties of aromatic foldamers. In AIP Conference Proceedings (Vol. 1148 2, p. 351-353). https://doi.org/10.1063/1.3225313
(). Kinetics and mechanisms of the reaction of CH with H2 O. In Chemical Physics Letters (Vol. 480, Issue 1-3, p. 21-25). https://doi.org/10.1016/j.cplett.2009.07.080
(). Effect of the dynamical disorder on the second-order nonlinear optical responses of helicity-encoded polymer strands. In Journal of Physical Chemistry A (Vol. 113, Issue 24, p. 6552-6554). https://doi.org/10.1021/jp904418r
(). Regio- and stereoselectivities in Diels-Alder cyclodimerizations of orthoquinonoid cyclohexa-2,4-dienones. In Tetrahedron (Vol. 63, Issue 28, p. 6493-6505). https://doi.org/10.1016/j.tet.2007.03.035
(). Mechanistic aspects of the solid-state transformation of ammonium cyanate to urea at high pressure. In Journal of Physical Chemistry B (Vol. 111, Issue 15, p. 3960-3968). https://doi.org/10.1021/jp070291z
(). Theoretical investigation of the high-pressure behavior of nitric acid. In Physical Review B - Condensed Matter and Materials Physics (Vol. 69, Issue 10). https://doi.org/10.1103/PhysRevB.69.104101
(). Isomerisation reactions of alkoxy radicals: Theoretical study and structure-activity relationships. In Physical Chemistry Chemical Physics (Vol. 5, Issue 21, p. 4828-4833). https://doi.org/10.1039/b307708j
(). Theoretical study on the atmospheric fate of carbonyl radicals: Kinetics of decomposition reactions. In Physical Chemistry Chemical Physics (Vol. 3, Issue 21, p. 4712-4717). https://doi.org/10.1039/b105824j
(). Alkoxyl radical decomposition explained by a valence-bond model. In Physical Chemistry Chemical Physics (Vol. 3, Issue 17, p. 3656-3661). https://doi.org/10.1039/b103791a
(). Theoretical study of alkoxyl radical decomposition reactions: Structure-activity relationships. In Physical Chemistry Chemical Physics (Vol. 2, Issue 17, p. 3765-3772). https://doi.org/10.1039/b003993o
(). Theoretical study on the comparative fate of the 1-butoxy and β- hydroxy-1-butoxy radicals. In Physical Chemistry Chemical Physics (Vol. 2, Issue 9, p. 1919-1928). https://doi.org/10.1039/b000737o
(). The thermal unimolecular decomposition rate constants of ethoxy radicals. In Physical Chemistry Chemical Physics (Vol. 1, Issue 12, p. 2935-2944). https://doi.org/10.1039/a901768b