| Year |
Citation |
Score |
| 2023 |
Castro AC, Cascella M, Perutz RN, Raynaud C, Eisenstein O. Solid-State F NMR Chemical Shift in Square-Planar Nickel-Fluoride Complexes Linked by Halogen Bonds. Inorganic Chemistry. 62: 4835-4846. PMID 36920236 DOI: 10.1021/acs.inorgchem.2c04063 |
0.493 |
|
| 2020 |
Yang J, Postils V, Lipschutz MI, Fasulo M, Raynaud C, Clot E, Eisenstein O, Tilley TD. Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates. Chemical Science. 11: 5043-5051. PMID 34122961 DOI: 10.1039/d0sc00997k |
0.465 |
|
| 2020 |
Raynaud C, Norbert-Agaisse E, James BR, Eisenstein O. P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere. Inorganic Chemistry. PMID 33156986 DOI: 10.1021/acs.inorgchem.0c02256 |
0.482 |
|
| 2020 |
Yang J, Postils V, Lipschutz MI, Fasulo M, Raynaud C, Clot E, Eisenstein O, Tilley TD. Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates Chemical Science. 11: 5043-5051. DOI: 10.1039/D0Sc00997K |
0.482 |
|
| 2019 |
Gordon CP, Raynaud C, Andersen RA, Copéret C, Eisenstein O. Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds. Accounts of Chemical Research. PMID 31339693 DOI: 10.1021/Acs.Accounts.9B00225 |
0.555 |
|
| 2018 |
Halbert S, Ispas S, Raynaud C, Eisenstein O. Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects New Journal of Chemistry. 42: 1356-1367. DOI: 10.1039/C7Nj03922K |
0.603 |
|
| 2018 |
Lipke MC, Poradowski M, Raynaud C, Eisenstein O, Tilley TD. Catalytic Olefin Hydrosilations Mediated by Ruthenium η3-H2Si σ Complexes of Primary and Secondary Silanes Acs Catalysis. 8: 11513-11523. DOI: 10.1021/Acscatal.8B02161 |
0.53 |
|
| 2017 |
Estes DP, Gordon CP, Fedorov A, Liao WC, Ehrhorn H, Bittner C, Zier ML, Bockfeld D, Chan KW, Eisenstein O, Raynaud C, Tamm M, Copéret C. 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. Journal of the American Chemical Society. PMID 29083916 DOI: 10.1021/Jacs.7B09934 |
0.555 |
|
| 2017 |
Gordon CP, Yamamoto K, Liao WC, Allouche F, Andersen RA, Copéret C, Raynaud C, Eisenstein O. Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors. Acs Central Science. 3: 759-768. PMID 28776018 DOI: 10.1021/Acscentsci.7B00174 |
0.504 |
|
| 2017 |
Yamamoto K, Gordon CP, Liao WC, Copéret C, Raynaud C, Eisenstein O. Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes. Angewandte Chemie (International Ed. in English). PMID 28590040 DOI: 10.1002/Anie.201701537 |
0.529 |
|
| 2017 |
Häller LJ, Mas-Marzá E, Cybulski MK, Sanguramath RA, Macgregor SA, Mahon MF, Raynaud C, Russell CA, Whittlesey MK. 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 Transactions (Cambridge, England : 2003). 46: 2861-2873. PMID 28245022 DOI: 10.1039/C7Dt00117G |
0.411 |
|
| 2016 |
Halbert S, Coperet C, Raynaud C, Eisenstein O. Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts. Journal of the American Chemical Society. PMID 26787258 DOI: 10.1021/Jacs.5B12597 |
0.666 |
|
| 2015 |
Liu HJ, Landis C, Raynaud C, Eisenstein O, Tilley TD. Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes. Journal of the American Chemical Society. 137: 9186-94. PMID 26135519 DOI: 10.1021/Jacs.5B05571 |
0.562 |
|
| 2014 |
Liu HJ, Guihaumé J, Davin T, Raynaud C, Eisenstein O, Tilley TD. 1,2-hydrogen migration to a saturated ruthenium complex via reversal of electronic properties for tin in a stannylene-to-metallostannylene conversion. Journal of the American Chemical Society. 136: 13991-4. PMID 25247392 DOI: 10.1021/Ja507799E |
0.551 |
|
| 2014 |
Liu HJ, Raynaud C, Eisenstein O, Tilley TD. Cyclometalated N-heterocyclic carbene complexes of ruthenium for access to electron-rich silylene complexes that bind the Lewis acids CuOTf and AgOTf. Journal of the American Chemical Society. 136: 11473-82. PMID 25050912 DOI: 10.1021/Ja5054237 |
0.575 |
|
| 2014 |
Cassen A, Gloaguen Y, Vendier L, Duhayon C, Poblador-Bahamonde A, Raynaud C, Clot E, Alcaraz G, Sabo-Etienne S. B-H, C-H, and B-C bond activation: the role of two adjacent agostic interactions. Angewandte Chemie (International Ed. in English). 53: 7569-73. PMID 24990456 DOI: 10.1002/Anie.201404753 |
0.349 |
|
| 2012 |
Schley ND, Halbert S, Raynaud C, Eisenstein O, Crabtree RH. Symmetrical hydrogen bonds in iridium(III) alkoxides with relevance to outer sphere hydrogen transfer. Inorganic Chemistry. 51: 12313-23. PMID 23106391 DOI: 10.1021/Ic301601C |
0.646 |
|
| 2012 |
Poblador-Bahamonde AI, Raynaud C, Eisenstein O. Structures of d4 MH3X: a computational study of the influence of the metal and the ligands. Inorganic Chemistry. 51: 5705-15. PMID 22564150 DOI: 10.1021/Ic3001448 |
0.53 |
|
| 2011 |
Poblador-Bahamonde AI, Poteau R, Raynaud C, Eisenstein O. DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes: searching for trends and accurate values. Dalton Transactions (Cambridge, England : 2003). 40: 11321-6. PMID 21975698 DOI: 10.1039/C1Dt11135C |
0.541 |
|
| 2010 |
Hull JF, Balcells D, Sauer EL, Raynaud C, Brudvig GW, Crabtree RH, Eisenstein O. Manganese catalysts for C-H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways. Journal of the American Chemical Society. 132: 7605-16. PMID 20481432 DOI: 10.1021/Ja908744W |
0.564 |
|
| 2010 |
Guihaumé J, Raynaud C, Eisenstein O, Perrin L, Maron L, Tilley TD. Facile interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(mu-H)SnH2]: DFT investigations of hafnocene stannyl complexes as masked stannylenes. Angewandte Chemie (International Ed. in English). 49: 1816-9. PMID 20135660 DOI: 10.1002/Anie.200906476 |
0.689 |
|
| 2010 |
Raynaud C, del Rosal I, Jolibois F, Maron L, Poteau R. Multicentered effective group potentials: Ligand-field effects in organometallic clusters and dynamical study of chemical reactivity Theoretical Chemistry Accounts. 126: 151-163. DOI: 10.1007/S00214-009-0615-Z |
0.712 |
|
| 2009 |
Balcells D, Moles P, Blakemore JD, Raynaud C, Brudvig GW, Crabtree RH, Eisenstein O. Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective. Dalton Transactions (Cambridge, England : 2003). 5989-6000. PMID 19623399 DOI: 10.1039/B905317D |
0.572 |
|
| 2009 |
Balcells D, Raynaud C, Crabtree RH, Eisenstein O. C-H oxidation by hydroxo manganese(v) porphyrins: a DFT study. Chemical Communications (Cambridge, England). 1772-4. PMID 19294291 DOI: 10.1039/B821029B |
0.512 |
|
| 2008 |
Balcells D, Raynaud C, Crabtree RH, Eisenstein O. A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH-, O2-) from a DFT study. Inorganic Chemistry. 47: 10090-9. PMID 18788735 DOI: 10.1021/Ic8013706 |
0.524 |
|
| 2008 |
Balcells D, Raynaud C, Crabtree RH, Eisenstein O. The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species. Chemical Communications (Cambridge, England). 744-6. PMID 18478710 DOI: 10.1039/B715939K |
0.546 |
|
| 2008 |
Balcells D, Raynaud C, Crabtree RH, Eisenstein O. The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: Electronic nature of the active species (Chemical Communications (2008) (744-746) DOI: 10.1039/b715939k) Chemical Communications. 6610. DOI: 10.1039/b819970c |
0.468 |
|
| 2006 |
Raynaud C, Maron L, Daudey JP, Jolibois F. Berry pseudorotation mechanism for the interpretation of the 19F NMR spectrum in PF5 by ab initio molecular dynamics simulations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 407-13. PMID 16404755 DOI: 10.1002/Cphc.200500297 |
0.692 |
|
| 2006 |
Raynaud C, Daudey JP, Jolibois F, Maron L. Ab initio dynamic study of the reaction of Cl2LaR (R=H, CH3) with H2. The Journal of Physical Chemistry. A. 110: 101-5. PMID 16392845 DOI: 10.1021/Jp050771V |
0.701 |
|
| 2006 |
Raynaud C, Perrin L, Maron L. A DFT study of stannane dehydrocoupling catalyzed by Cp2LaH Organometallics. 25: 3143-3151. DOI: 10.1021/Om051060M |
0.637 |
|
| 2006 |
Raynaud C, Poteau R, Maron L, Jolibois F. Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone Journal of Molecular Structure: Theochem. 771: 43-50. DOI: 10.1016/J.Theochem.2006.03.038 |
0.69 |
|
| 2005 |
Raynaud C, Daudey JP, Maron L, Jolibois F. 1,4- vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface. The Journal of Physical Chemistry. A. 109: 9646-52. PMID 16866418 DOI: 10.1021/Jp052782U |
0.689 |
|
| 2005 |
Raynaud C, Maron L, Jolibois F, Daudey JP, Esteves PM, Ramírez-Solís A. Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties Chemical Physics Letters. 414: 161-165. DOI: 10.1016/J.Cplett.2005.08.034 |
0.69 |
|
| 2004 |
Raynaud C, Maron L, Daudey JP, Jolibois F. Reconsidering Car-Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals Physical Chemistry Chemical Physics. 6: 4226-4232. DOI: 10.1039/B402163K |
0.695 |
|
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