List of works - Christophe Raynaud

1,2-hydrogen migration to a saturated ruthenium complex via reversal of electronic properties for tin in a stannylene-to-metallostannylene conversion

scientific article published on 23 September 2014

1,4- vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface

scientific article published on 01 October 2005

31P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere

scientific article published on 06 November 2020

A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+(X = H2O, OH−, O2−) from a DFT Study

article

Ab initio dynamic study of the reaction of Cl2LaR (R=H, CH3) with H2

scientific article published on 01 January 2006

Berry pseudorotation mechanism for the interpretation of the 19F NMR spectrum in PF5 by ab initio molecular dynamics simulations

scientific article published on 01 February 2006

BH, CH, and BC Bond Activation: The Role of Two Adjacent Agostic Interactions

scientific article published on 02 July 2014

C-H oxidation by hydroxo manganese(v) porphyrins: a DFT study

scientific article published on 17 February 2009

Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds

scientific article published on 24 July 2019

Catalytic Olefin Hydrosilations Mediated by Ruthenium η3-H2Si σ Complexes of Primary and Secondary Silanes

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.

scientific article

Cyclometalated N-heterocyclic carbene complexes of ruthenium for access to electron-rich silylene complexes that bind the Lewis acids CuOTf and AgOTf

scientific article published in August 2014

DFT calculations of 29Si-NMR chemical shifts in Ru(ii) silyl complexes: Searching for trends and accurate values

scientific article published on 05 October 2011

Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes.

scientific article

Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts

article by Stéphanie Halbert et al published 9 February 2016 in Journal of the American Chemical Society

Facile interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(mu-H)SnH2]: DFT investigations of hafnocene stannyl complexes as masked stannylenes.

scientific article

Manganese catalysts for C-H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways

scientific article

Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors

scientific article published on 14 June 2017

Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis

scientific article published on 30 October 2017

Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective

scientific article published on 17 June 2009

Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes

scientific article published on 7 June 2017

Polarizable molecular dynamics in a polarizable continuum solvent

scientific article published on 26 January 2015

Structures of d4 MH3X: a Computational Study of the Influence of the Metal and the Ligands

scientific article published on 07 May 2012

Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer

article

The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species

scientific article published in February 2008

List of works by Christophe Raynaud

1,2-hydrogen migration to a saturated ruthenium complex via reversal of electronic properties for tin in a stannylene-to-metallostannylene conversion

1,4- vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface

31P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere

A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+(X = H2O, OH−, O2−) from a DFT Study

Ab initio dynamic study of the reaction of Cl2LaR (R=H, CH3) with H2

Berry pseudorotation mechanism for the interpretation of the 19F NMR spectrum in PF5 by ab initio molecular dynamics simulations

BH, CH, and BC Bond Activation: The Role of Two Adjacent Agostic Interactions

C-H oxidation by hydroxo manganese(v) porphyrins: a DFT study

Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds

Catalytic Olefin Hydrosilations Mediated by Ruthenium η3-H2Si σ Complexes of Primary and Secondary Silanes

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.

Cyclometalated N-heterocyclic carbene complexes of ruthenium for access to electron-rich silylene complexes that bind the Lewis acids CuOTf and AgOTf

DFT calculations of 29Si-NMR chemical shifts in Ru(ii) silyl complexes: Searching for trends and accurate values

Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes.

Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts

Facile interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(mu-H)SnH2]: DFT investigations of hafnocene stannyl complexes as masked stannylenes.

Manganese catalysts for C-H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways

Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors

Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis

Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective

Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes

Polarizable molecular dynamics in a polarizable continuum solvent

Structures of d4 MH3X: a Computational Study of the Influence of the Metal and the Ligands

Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer

The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species