Christophe Raynaud

Maître de Conférences - Université de Montpellier

Catalyse et Interfaces

A propos

Institut Charles Gerhardt Montpellier

Christophe Raynaud
Permanent - MC, Equipe D5, Bureau 0

ICGM - UMR 5253
CC1501
Place Eugène Bataillon
Bât. 15 - RDC
34095 Montpellier cedex 5

04 67 14 36 52
christophe.raynaud@univ-montp2.fr

Maître de Conférences depuis septembre 2006
HDR "Spectroscopie et Réactivité en Chimie Organométallique : Quelques Apports de la Chimie Théorique", Université Pierre et Marie Curie Paris VI (décembre 2014)
Détachement au Laboratoire de Chimie Théorique, Paris (2013-2014, CRCT / délégation au CNRS)
Stage Post-Doctoral à l’Université de Sienne, Italie (Laboratoire de Modélisation en Photochimie et Photobiologie du Prof. M. Olivucci, 2005-2006)
Doctorat : "Dynamique moléculaire ab initio en base locale : principes et applications", Université Paul Sabatier Toulouse III (Directeurs : Prof. Franck Jolibois et Prof. Laurent Maron, 2002-2005)
DEA de Physico-Chimie Théorique, Université Paul Sabatier Toulouse III (2001-2002)
Magistère des Sciences de la Matière, ENS Lyon (1999-2002)

Thème de Recherche

Catalyse homogène
Dynamique Moléculaire ab initio
Spectroscopie RMN
Méthodes semi-classiques

Demo

PUBLICATION LINK

Demo

PUBLICATION LINK

Christophe Raynaud, Stéphanie Halbert, Odile Eisenstein,
Modeling Amorphous Silica Grafted Schrock Olefin Metathesis Catalysts,
«10th International Conference of Computational Methods in Science and Engineering», Athènes, Grèce, 04-07 avril 2014,

Séminaires Invités

Christophe Raynaud,
Learning on the Electronic Structure of Schrock Alkylidene Metathesis Catalysts from NMR Chemical Shift Analysis,
Laboratoire de Chimie Quantique, Strasbourg, France, mai 2016,

Retour en haut

2020

Christophe Raynaud, Eliott Norbert-Agaisse, Brian R James and Odile Eisenstein
³¹P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere,
Inorg. Chem. 2020, 59, 17038-17048
Jian Yang, Veronica Postils, Michael I. Lipschutz, Meg Fasulo, Christophe Raynaud, Eric Clot, Odile Eisenstein and T. Don Tilley
Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominantrole of silyl-over hydrido-nickel catalyticintermediates,
Chem. Sci. 2020, 11, 5043-5051

2019

Christopher P. Gordon, Christophe Raynaud, Richard A Andersen, Christophe Copéret and Odile Eisenstein
Carbon-13 NMR Chemical Shift, A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds,
Acc. Chem. Res. 2019, 52, 2278-2289

2018

Mark Lipke, Marie-Noëlle Poradowski, Christophe Raynaud, Odile Eisenstein and Don T. Tilley
Catalytic Olefin Hydrosilations Mediated by Ruthenium η³-H₂Si σ Complexes of Primary and Secondary Silanes,
ACS Catal. 201811513-11523
Stéphanie Halbert, Simona Ispas, Christophe Raynaud and Odile Eisenstein
Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects,
New J. Chem. 2018, 42, 1356-1367

2017

Deven Estes, Christophe Gordon, Alexey Fedorov, Wei-Chih Liao, Henrike Ehrhorn, Celine Bittner, Manuel Luca Zier, Dirk Bockfeld, Ka Wing Chan, Odile Eisenstein, Christophe Raynaud, Matthias Tamm and Christophe Copéret
Molecular and Silica-Supported Molybdenum Alkyne Metathesis: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis Catalysts,
J. Am. Chem. Soc. 2017, 139, 17597-17607
Keishi Yamamoto, Christopher P. Gordon, Wei-Chih Liao, Christophe Copéret, Christophe Raynaud and Odile Eisenstein
Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes,
Angew. Chem.-Int. Edit. 2017, 56, 10127-10131
Christopher P. Gordon, Keishi Yamamoto, Wei-Chih Liao, Florian Allouche, Richard A Andersen, Christophe Copéret, Christophe Raynaud and Odile Eisenstein
Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors,
ACS Central Sci. 2017, 3, 759-768
L. Jonas L. Häller, Elena Mas-Marzá, Mateusz K. Cybulski, Rajashekharayya A. Sanguramath, Stuart A. Macgregor, Mary F. Mahon, Christophe Raynaud, Christopher A. Russell and Michael K. Whittlesey
Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)₄(L)H^0/+ species (NHC = N-heterocyclic carbene; L = vacant, H₂, N₂, CO, MeCN, O₂, P₄, SO₂, H^-, F^- and Cl^-) and their [Ru(R₂PCH₂CH₂PR₂)₂(L)H]⁺ congeners,
Dalton Trans. 2017, 46, 2861-2873

2016

Stéphanie Halbert, Christophe Copéret, Christophe Raynaud and Odile Eisenstein
Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d⁰ Olefin Metathesis Catalysts,
J. Am. Chem. Soc. 2016, 138, 2261-2272

2015

Hsueh-ju Liu, Clark Landis, Christophe Raynaud, Odile Eisenstein and Don T. Tilley
Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes,
J. Am. Chem. Soc. 2015, 137, 9186-9194
Filippo Lipparini, Louis Lagardère, Christophe Raynaud, Benjamin Stamm, Eric Cancès, Benedetta Mennucci, Michael Schnieders, Pengju Ren, Yvon Maday and Jean-Philip Piquemal
Polarizable Molecular Dynamics in a Polarizable Continuum Solvent,
J. Chem. Theory Comput. 2015, 11, 623-634

2014

Hsueh-ju Liu, Julie Guihaumé, Thomas Davin, Christophe Raynaud, Odile Eisenstein and Don T. Tilley
1,2-Hydrogen Migration to a Saturated Ruthenium Complex via Reversal of Electronic Properties for Tin in a Stannylene-to-Metallostannylene Conversion,
J. Am. Chem. Soc. 2014, 136, 13991-13994
Audrey Cassen, Yann Gloaguen, Laure Vendier, Carine Duhayon, Amalia Poblador-Bahamonde, Christophe Raynaud, Eric Clot, Gilles Alcaraz and Sylviane Sabo-Etienne
B-H, C-H, and B-C Bond Activation, The Role of Two Adjacent Agostic Interactions,
Angew. Chem.-Int. Edit. 2014, 53, 7569-7573
Hsueh-ju Liu, Christophe Raynaud, Odile Eisenstein and Don T. Tilley
Cyclometalated N-Heterocyclic Carbene Complexes of Ruthenium for Access to Electron-Rich Silylene Complexes That Bind the Lewis Acids CuOTf and AgOTf.,
J. Am. Chem. Soc. 2014, 136, 11473-11482

2012

Nathan D. Schley, Stéphanie Halbert, Christophe Raynaud, Odile Eisenstein and Robert H. Crabtree
Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer,
Inorg. Chem. 2012, 51, 12313-12323
Amalia Poblador-Bahamonde, Christophe Raynaud and Odile Eisenstein
Structures of d⁴ MH₃X, a Computational Study of the Influence of the Metal and the Ligands,
Inorg. Chem. 2012, 51, 5705-5715

2011

Amalia Poblador-Bahamonde, Romuald Poteau, Christophe Raynaud and Odile Eisenstein
DFT calculations of ²⁹Si-NMR chemical shifts in Ru(II) silyl complexes. Searching for trends and accurate values.,
Dalton Trans. 2011, 40, 11321-11326

2010

Christophe Raynaud, Iker Del Rosal, Franck Jolibois, Laurent Maron and Romuald Poteau
Multicentered effective group potentials, ligand-field effects in organometallic clusters and dynamical study of chemical reactivity,
Theor. Chem. Acc. 2010, 126, 151-163
Jonathan F. Hull, David Balcells, Effiette L O. Sauer, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree and Odile Eisenstein
Manganese Catalysts for C-H Activation, An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways,
J. Am. Chem. Soc. 2010, 132, 7605-7616
Julie Guihaume, Christophe Raynaud, Odile Eisenstein, Lionel Perrin, Laurent Maron and T. Don Tilley
Facile Interconversion of [Cp₂(Cl)Hf(SnH₃)] and [Cp₂(Cl)Hf(μ-H)SnH₂], DFT Investigations of Hafnocene Stannyl Complexes as Masked Stannylenes,
Angew. Chem.-Int. Edit. 2010, 49, 1816-1819

2009

David Balcells, Pamela Moles, James Blakemore, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree and Odile Eisenstein
Molecular recognition in Mn-catalysed C-H oxydation. Reaction mechanism and origin of selectivity from a DFT perspective,
Dalton Trans. 2009, 2009, 5989-6000
David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein
C-H Oxidation by Hydroxo Manganese(V) Porphyrins. A DFT Study.,
Chem. Commun. 20091772-1774

2008

David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein
A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]⁺ (X=H₂O, OH^-, O^2-) from a DFT study,
Inorg. Chem. 2008, 47, 10090-10099
David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein
The rebound mechanism in catalytic C–H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species.,
Chem. Commun. 2008744-746

2006

Christophe Raynaud, Lionel Perrin and Laurent Maron
A DFT Study of Stannane Dehydrocoupling Catalyzed by Cp₂LaH,
Organometallics 2006, 25, 3143-3151
Christophe Raynaud, Jean-Pierre Daudey, Franck Jolibois and Laurent Maron
Ab Initio Dynamic Study of the Reaction of Cl₂LaR (R = H, CH₃) with H₂,
J. Phys. Chem. A 2006, 110, 101-105
Christophe Raynaud, Laurent Maron, Jean-Pierre Daudey and Franck Jolibois
Berry Pseudorotation Mechanism for the Interpretation of the ¹⁹F NMR Spectrum in PF₅ by Ab Initio Molecular Dynamics Simulations.,
ChemPhysChem 2006, 7, 407-413
Christophe Raynaud, Romuald Poteau, Laurent Maron and Franck Jolibois
Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone,
Theochem-J. Mol. Struct. 2006, 771, 43-50

2005

Christophe Raynaud, Jean-Pierre Daudey, Laurent Maron and Frank Jolibois
1,4-vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface,
J. Phys. Chem. A 2005, 109, 9646-9652
Christophe Raynaud, Laurent Maron, Frank Jolibois, Jean-Pierre Daudey, Pierre Esteves and Alejandro Ramirez-Solis
Ab initio molecular dynamics, Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties,
Chem. Phys. Lett. 2005, 414, 161-165

Christophe Raynaud, Stéphanie Halbert, Odile Eisenstein,
Modeling Amorphous Silica Grafted Schrock Olefin Metathesis Catalysts,
«10th International Conference of Computational Methods in Science and Engineering», Athènes, Grèce, 04-07 avril 2014,

2016

Christophe Raynaud, Stéphanie Halbert, Odile Eisenstein, Christophe Copéret,
Learning on the Electronic Structure of Schrock Alkylidene Metathesis Catalysts from NMR Chemical Shift Analysis
«42nd International Conference on Coordination Chemistry», Brest, France, 03-08 juillet 2016,
Christophe Raynaud, Stéphanie Halbert, Odile Eisenstein, Christophe Copéret,
Learning on the Electronic Structure of Schrock Alkylidene Metathesis Catalysts from NMR Chemical Shift Analysis
«RCTF 2016», Lyon, France, 27-30 juin 2016,
Christophe Raynaud, Stéphanie Halbert, Odile Eisenstein, Christophe Copéret,
Learning on the Electronic Structure of Schrock Alkylidene Metathesis Catalysts from NMR Chemical Shift Analysis
«Gecom-Concoord 2016», Obernai, France, 16-20 mai 2016,

2015

Christophe Raynaud, Stéphanie Halbert, Odile Eisenstein,
Modeling Amorphous Silica Grafted Schrock Olefin Metathesis Catalysts
«XXI EuCheMS International Conference on Organometallic Chemistry», Bratislava, Slovaquie, 05-09 juillet 2015,
Christophe Raynaud,
Dynamique ab initio semi classique et spectroscopie vibrationnelle
«JDSO 2015», Toulouse, France, 04-05 juin 2015,
Christophe Raynaud, Stéphanie Halbert, Odile Eisenstein,
Détermination de paramètres RMN de catalyseurs greffés
«4èmes Rencontres "Chimie Expérimentale - Chimie Théorique"», Toulouse, France, 07 avril 2015,

2010

Christophe Raynaud, David Balcells, Odile Eisenstein, Robert H. Crabtree,
C-H Oxidation by Mn Porphyrins: A Theoretical Study on the Nature of the Active Species and the Reaction Mechanism
«8th European Conference on Computational Chemistry», Lund, Suède, 25-28 août 2010,

2010

2005

Institut Charles Gerhardt Montpellier - Direction

UMR 5253 - CNRS/UM/ENSCM

Pôle Chimie Balard Recherche
CC 043 - 1919 route de Mende
34293 Montpellier cedex 5
Tel: +33 (0)4 67 61 36 14
Email: direction@icgm.fr

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