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 | 110 | 2010 |
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 | 105 | 2016 |
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 | 97 | 2019 |
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 | 97 | 2008 |
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 | 90 | 2017 |
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 | 86 | 2017 |
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 International Edition 56 (34), 10127-10131, 2017 | 70 | 2017 |
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 | 55 | 2015 |
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 | 54 | 2004 |
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 | 53 | 2014 |
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 | 40 | 2014 |
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 | 38 | 2008 |
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 | 36 | 2014 |
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, H 2, N 2, CO, MeCN … LJL Häller, E Mas-Marza, MK Cybulski, RA Sanguramath, SA Macgregor, ... Dalton Transactions 46 (9), 2861-2873, 2017 | 25 | 2017 |
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 | 25 | 2006 |
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 | 22 | 2006 |
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 | 21 | 2012 |
C–H oxidation by hydroxo manganese (v) porphyrins: a DFT study D Balcells, C Raynaud, RH Crabtree, O Eisenstein Chemical communications, 1772-1774, 2009 | 19 | 2009 |
Donor-Promoted 1, 2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes HJ Liu, C Landis, C Raynaud, O Eisenstein, TD Tilley Journal of the American Chemical Society 137 (28), 9186-9194, 2015 | 18 | 2015 |
Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective D Balcells, P Moles, JD Blakemore, C Raynaud, GW Brudvig, ... Dalton Transactions, 5989-6000, 2009 | 16 | 2009 |