Christophe Raynaud
Christophe Raynaud
Maître de Conférences (Associate Professor) Université de Montpellier
Adresse e-mail validée de umontpellier.fr - Page d'accueil
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Manganese catalysts for C− H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and …
JF Hull, D Balcells, ELO Sauer, C Raynaud, GW Brudvig, RH Crabtree, ...
Journal of the American Chemical Society 132 (22), 7605-7616, 2010
912010
A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH, O2−) from a DFT Study
D Balcells, C Raynaud, RH Crabtree, O Eisenstein
Inorganic chemistry 47 (21), 10090-10099, 2008
742008
Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts
S Halbert, C Copéret, C Raynaud, O Eisenstein
Journal of the American Chemical Society 138 (7), 2261-2272, 2016
592016
Metathesis activity encoded in the metallacyclobutane carbon-13 NMR chemical shift tensors
CP Gordon, K Yamamoto, WC Liao, F Allouche, RA Andersen, C Copéret, ...
ACS central science 3 (7), 759-768, 2017
522017
Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals
C Raynaud, L Maron, JP Daudey, F Jolibois
Physical Chemistry Chemical Physics 6 (17), 4226-4232, 2004
482004
Orbital Analysis of Carbon‐13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes
K Yamamoto, CP Gordon, WC Liao, C Copéret, C Raynaud, O Eisenstein
Angewandte Chemie 129 (34), 10261-10265, 2017
372017
B H, C H, and B C Bond Activation: The Role of Two Adjacent Agostic Interactions
A Cassen, Y Gloaguen, L Vendier, C Duhayon, A Poblador‐Bahamonde, ...
Angewandte Chemie 126 (29), 7699-7703, 2014
372014
Molecular and silica-supported molybdenum alkyne metathesis catalysts: Influence of electronics and dynamics on activity revealed by kinetics, solid-state NMR, and chemical …
DP Estes, CP Gordon, A Fedorov, WC Liao, H Ehrhorn, C Bittner, ML Zier, ...
Journal of the American Chemical Society 139 (48), 17597-17607, 2017
362017
Polarizable molecular dynamics in a polarizable continuum solvent
F Lipparini, L Lagardère, C Raynaud, B Stamm, E Cancès, B Mennucci, ...
Journal of chemical theory and computation 11 (2), 623-634, 2015
362015
The rebound mechanism in catalytic C–H oxidation by MnO (tpp) Cl from DFT studies: electronic nature of the active species
D Balcells, C Raynaud, RH Crabtree, O Eisenstein
Chemical communications, 744-746, 2008
302008
Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds
CP Gordon, C Raynaud, RA Andersen, C Copéret, O Eisenstein
Accounts of chemical research 52 (8), 2278-2289, 2019
242019
Cyclometalated N-heterocyclic carbene complexes of ruthenium for access to electron-rich silylene complexes that bind the Lewis acids CuOTf and AgOTf
HJ Liu, C Raynaud, O Eisenstein, TD Tilley
Journal of the American Chemical Society 136 (32), 11473-11482, 2014
242014
Ab initio dynamic study of the reaction of Cl2LaR (R= H, CH3) with H2
C Raynaud, JP Daudey, F Jolibois, L Maron
The Journal of Physical Chemistry A 110 (1), 101-105, 2006
222006
Symmetrical Hydrogen Bonds in Iridium (III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer
ND Schley, S Halbert, C Raynaud, O Eisenstein, RH Crabtree
Inorganic chemistry 51 (22), 12313-12323, 2012
202012
Berry Pseudorotation Mechanism for the Interpretation of the 19F NMR Spectrum in PF5 by Ab Initio Molecular Dynamics Simulations
C Raynaud, L Maron, JP Daudey, F Jolibois
Chemphyschem: a European journal of chemical physics and physical chemistry …, 2006
202006
C–H oxidation by hydroxo manganese (v) porphyrins: a DFT study
D Balcells, C Raynaud, RH Crabtree, O Eisenstein
Chemical communications, 1772-1774, 2009
172009
1, 2-hydrogen migration to a saturated ruthenium complex via reversal of electronic properties for tin in a stannylene-to-metallostannylene conversion
HJ Liu, J Guihaumé, T Davin, C Raynaud, O Eisenstein, TD Tilley
Journal of the American Chemical Society 136 (40), 13991-13994, 2014
152014
Facile Interconversion of [Cp2 (Cl) Hf (SnH3)] and [Cp2 (Cl) Hf (μ‐H) SnH2]: DFT Investigations of Hafnocene Stannyl Complexes as Masked Stannylenes
J Guihaumé, C Raynaud, O Eisenstein, L Perrin, L Maron, TD Tilley
Angewandte Chemie International Edition 49 (10), 1816-1819, 2010
132010
Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties
C Raynaud, L Maron, F Jolibois, JP Daudey, PM Esteves, ...
Chemical physics letters 414 (1-3), 161-165, 2005
132005
Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone
C Raynaud, R Poteau, L Maron, F Jolibois
Journal of Molecular Structure: THEOCHEM 771 (1-3), 43-50, 2006
122006
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