Odile Eisenstein, Ph.D. - Publications

Affiliations: 
Chemistry Université de Montpellier/CNRS 
Area:
Theoretical Chemistry
Website:
http://ctmm.icgm.fr/spip.php?rubrique76

216 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.84
2018 Gordon CP, Culver DB, Conley MP, Eisenstein O, Andersen RA, Copéret C. π-Bond Character in Metal-Alkyl Compounds for C-H Activation: How, When and Why? Journal of the American Chemical Society. PMID 30525557 DOI: 10.1021/jacs.8b11951  0.84
2018 Gordon CP, Shirase S, Yamamoto K, Andersen RA, Eisenstein O, Copéret C. NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d group 4 metal complexes. Proceedings of the National Academy of Sciences of the United States of America. PMID 29891699 DOI: 10.1073/pnas.1803382115  0.84
2018 Gordon CP, Yamamoto K, Searles K, Shirase S, Andersen RA, Eisenstein O, Copéret C. Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift. Chemical Science. 9: 1912-1918. PMID 29675237 DOI: 10.1039/c7sc05039a  0.84
2018 Bruffaerts J, Vasseur A, Singh S, Masarwa A, Didier D, Oskar L, Perrin L, Eisenstein O, Marek I. Zirconocene-Mediated Selective C-C Bond Cleavage of Strained Carbocycles: Scope and Mechanism. The Journal of Organic Chemistry. PMID 29537856 DOI: 10.1021/acs.joc.7b03115  1
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  0.8
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  0.84
2017 Eisenstein O, Milani J, Perutz RN. Selectivity of C-H Activation and Competition between C-H and C-F Bond Activation at Fluorocarbons. Chemical Reviews. PMID 28653537 DOI: 10.1021/acs.chemrev.7b00163  0.76
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  0.8
2017 Peltzer RM, Eisenstein O, Nova A, Cascella M. How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran. The Journal of Physical Chemistry. B. PMID 28358509 DOI: 10.1021/acs.jpcb.7b02716  0.72
2016 Balcells D, Clot E, Eisenstein O, Nova A, Perrin L. Deciphering Selectivity in Organic Reactions: A Multifaceted Problem. Accounts of Chemical Research. PMID 27152927 DOI: 10.1021/acs.accounts.6b00099  1
2016 Balcells D, Eisenstein O, Tilset M, Nova A. Coordination and insertion of alkenes and alkynes in Au(III) complexes: nature of the intermediates from a computational perspective. Dalton Transactions (Cambridge, England : 2003). PMID 26905649 DOI: 10.1039/c5dt05014f  0.72
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  1
2015 Vasseur A, Perrin L, Eisenstein O, Marek I. Remote functionalization of hydrocarbons with reversibility enhanced stereocontrol. Chemical Science. 6: 2770-2776. PMID 29142680 DOI: 10.1039/c5sc00445d  1
2015 Jia HP, Gouré E, Solans-Monfort X, Llop Castelbou J, Chow C, Taoufik M, Eisenstein O, Quadrelli EA. Hydrazine N-N Bond Cleavage over Silica-Supported Tantalum-Hydrides. Inorganic Chemistry. PMID 26650850 DOI: 10.1021/acs.inorgchem.5b01541  1
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  1
2015 Vasseur A, Perrin L, Eisenstein O, Marek I. Remote functionalization of hydrocarbons with reversibility enhanced stereocontrol Chemical Science. 6: 2770-2776. DOI: 10.1039/c5sc00445d  1
2015 Solans-Monfort X, Copéret C, Eisenstein O. Metallacyclobutanes from schrock-type d0 metal alkylidene catalysts: Structural preferences and consequences in alkene metathesis Organometallics. 34: 1668-1680. DOI: 10.1021/acs.organomet.5b00147  1
2015 Mennucci B, Eisenstein O, Fliegl H, Hopmann KH, Helgaker T, Ruud K. FemEx - Female excellence in theoretical and computational chemistry International Journal of Quantum Chemistry. 115: 1195-1196. DOI: 10.1002/qua.24961  1
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  1
2014 Bair JS, Schramm Y, Sergeev AG, Clot E, Eisenstein O, Hartwig JF. Linear-selective hydroarylation of unactivated terminal and internal olefins with trifluoromethyl-substituted arenes. Journal of the American Chemical Society. 136: 13098-101. PMID 25171744 DOI: 10.1021/ja505579f  1
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  1
2014 Perrin L, Werkema EL, Eisenstein O, Andersen RA. Two [1,2,4-(Me3C)3C5H2]2CeH molecules are involved in hydrogenation of pyridine to piperidine as shown by experiments and computations. Inorganic Chemistry. 53: 6361-73. PMID 24746028 DOI: 10.1021/ic500133y  1
2014 Castro B, Chaudret R, Ricci G, Kurz M, Ochsenbein P, Kretzschmar G, Kraft V, Rossen K, Eisenstein O. Nonclassical CH-π supramolecular interactions in artemisinic acid favor a single conformation, yielding high diastereoselectivity in the reduction with diazene. The Journal of Organic Chemistry. 79: 5939-47. PMID 24611689 DOI: 10.1021/jo500233z  1
2014 Hennum M, Fliegl H, Gundersen LL, Eisenstein O. Mechanistic insights on the stereoselective nucleophilic 1,2-addition to sulfinyl imines. The Journal of Organic Chemistry. 79: 2514-21. PMID 24588551 DOI: 10.1021/jo402802j  1
2014 Nova A, Suh HW, Schmeier TJ, Guard LM, Eisenstein O, Hazari N, Maseras F. An unusual example of hypervalent silicon: a five-coordinate silyl group bridging two palladium or nickel centers through a nonsymmetrical four-center two-electron bond. Angewandte Chemie (International Ed. in English). 53: 1103-8. PMID 24338980 DOI: 10.1002/anie.201307618  1
2014 Møllendal H, Balcells D, Eisenstein O, Syversen L, Rachel Suissa M. Conformational complexity of morphine and morphinum in the gas phase and in water. A DFT and MP2 study Rsc Advances. 4: 24729-24735. DOI: 10.1039/c4ra02992e  1
2014 Aasheim JH, Fliegl H, Uggerud E, Bonge-Hansen T, Eisenstein O. Stereoselectivity through a network of non-classical CH weak interactions: A prospective study of a bicyclic organocatalytic scaffold New Journal of Chemistry. 38: 5975-5982. DOI: 10.1039/c4nj01460j  1
2014 Nova A, Taylor DJ, Blacker AJ, Duckett SB, Perutz RN, Eisenstein O. Computational studies explain the importance of two different substituents on the chelating bis(amido) ligand for transfer hydrogenation by bifunctional Cp*Rh(III) catalysts Organometallics. 33: 3433-3442. DOI: 10.1021/om500356e  1
2013 Langseth E, Scheuermann ML, Balcells D, Kaminsky W, Goldberg KI, Eisenstein O, Heyn RH, Tilset M. Generation and structural characterization of a gold(III) alkene complex. Angewandte Chemie (International Ed. in English). 52: 1660-3. PMID 23283802 DOI: 10.1002/anie.201209140  1
2013 Berkefeld A, Piers WE, Parvez M, Castro L, Maron L, Eisenstein O. Decamethylscandocinium-hydrido-(perfluorophenyl)borate: Fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide Chemical Science. 4: 2152-2162. DOI: 10.1039/c3sc50145k  1
2013 Eisenstein O, Crabtree RH. Outer sphere hydrogenation catalysis New Journal of Chemistry. 37: 21-27. DOI: 10.1039/c2nj40659d  1
2013 Werkema EL, Castro L, Maron L, Eisenstein O, Andersen RA. Cleaving bonds in CH3OSO2CF3 with [1,2,4-(Me3C)3C5H2]2CeH; An experimental and computational study New Journal of Chemistry. 37: 132-142. DOI: 10.1039/c2nj40624a  1
2013 Balcells D, Eisenstein O. Theoretical Studies on the Reaction Mechanism of Metal-Assisted CH Activation Comprehensive Inorganic Chemistry Ii (Second Edition): From Elements to Applications. 9: 695-726. DOI: 10.1016/B978-0-08-097774-4.00930-X  1
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  1
2012 Solans-Monfort X, Chow C, Gouré E, Kaya Y, Basset JM, Taoufik M, Quadrelli EA, Eisenstein O. Successive heterolytic cleavages of H2 achieve N2 splitting on silica-supported tantalum hydrides: a DFT proposed mechanism. Inorganic Chemistry. 51: 7237-49. PMID 22712747 DOI: 10.1021/ic300498b  1
2012 Berkefeld A, Piers WE, Parvez M, Castro L, Maron L, Eisenstein O. Carbon monoxide activation via O-bound CO using decamethylscandocinium-hydridoborate ion pairs. Journal of the American Chemical Society. 134: 10843-51. PMID 22670831 DOI: 10.1021/ja300591v  1
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  1
2012 Solans-Monfort X, Copéret C, Eisenstein O. Oxo vs imido alkylidene d 0-metal species: How and why do they differ in structure, activity, and efficiency in alkene metathesis? Organometallics. 31: 6812-6822. DOI: 10.1021/om300576r  1
2012 Werkema EL, Castro L, Maron L, Eisenstein O, Andersen RA. Selectivity in the C-H activation reaction of CH 3OSO 2CH 3 with [1,2,4-(Me 3C) 3C 5H 2] 2CeH or [1,2,4-(Me 3C) 3C 5H 2][1,2-(Me 3C) 2-4-(Me 2CCH 2)C 5H 2]Ce: To choose or not to choose Organometallics. 31: 870-881. DOI: 10.1021/om200842t  1
2012 Guihaumé J, Halbert S, Eisenstein O, Perutz RN. Hydrofluoroarylation of alkynes with Ni catalysts. C-H activation via ligand-to-ligand hydrogen transfer, an alternative to oxidative addition Organometallics. 31: 1300-1314. DOI: 10.1021/om2005673  1
2012 Zhou M, Balcells D, Parent AR, Crabtree RH, Eisenstein O. Cp* iridium precatalysts for selective C-H oxidation via direct oxygen insertion: A joint experimental/computational study Acs Catalysis. 2: 208-218. DOI: 10.1021/cs2005899  1
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  1
2011 Dobereiner GE, Nova A, Schley ND, Hazari N, Miller SJ, Eisenstein O, Crabtree RH. Iridium-catalyzed hydrogenation of N-heterocyclic compounds under mild conditions by an outer-sphere pathway. Journal of the American Chemical Society. 133: 7547-62. PMID 21510610 DOI: 10.1021/ja2014983  1
2011 Clot E, Eisenstein O, Jasim N, Macgregor SA, McGrady JE, Perutz RN. C-F and C-H bond activation of fluorobenzenes and fluoropyridines at transition metal centers: how fluorine tips the scales. Accounts of Chemical Research. 44: 333-48. PMID 21410234 DOI: 10.1021/ar100136x  1
2011 Gouré E, Avenier P, Solans-Monfort X, Veyre L, Baudouin A, Kaya Y, Taoufik M, Basset JM, Eisenstein O, Quadrelli EA. Heterolytic cleavage of ammonia N-H bond by bifunctional activation in silica-grafted single site Ta(V) imido amido surface complex. Importance of the outer sphere NH3 assistance New Journal of Chemistry. 35: 1011-1019. DOI: 10.1039/c1nj20032a  1
2011 Zhou M, Crabtree RH, Eisenstein O, Balcells D, Schley ND. Cp*Ir complexes in catalytic alkane hydroxylation Acs National Meeting Book of Abstracts 1
2010 Booth CH, Kazhdan D, Werkema EL, Walter MD, Lukens WW, Bauer ED, Hu YJ, Maron L, Eisenstein O, Head-Gordon M, Andersen RA. Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines. Journal of the American Chemical Society. 132: 17537-49. PMID 21090709 DOI: 10.1021/ja106902s  1
2010 Blakemore JD, Schley ND, Balcells D, Hull JF, Olack GW, Incarvito CD, Eisenstein O, Brudvig GW, Crabtree RH. Half-sandwich iridium complexes for homogeneous water-oxidation catalysis. Journal of the American Chemical Society. 132: 16017-29. PMID 20964386 DOI: 10.1021/ja104775j  1
2010 Barros N, Eisenstein O, Maron L. Catalytic hydrosilylation of olefins with organolanthanide complexes: a DFT study. Part II: Influence of the substitution on olefin and silane. Dalton Transactions (Cambridge, England : 2003). 39: 10757-67. PMID 20936209 DOI: 10.1039/c0dt00330a  1
2010 Barros N, Eisenstein O, Maron L. Catalytic hydrosilylation of olefins with organolanthanides: A DFT study. Part I: Hydrosilylation of propene by SiH4. Dalton Transactions (Cambridge, England : 2003). 39: 10749-56. PMID 20936203 DOI: 10.1039/c0dt00329h  1
2010 Guihaumé J, Clot E, Eisenstein O, Perutz RN. Importance of palladium-carbon bond energies in direct arylation of polyfluorinated benzenes. Dalton Transactions (Cambridge, England : 2003). 39: 10510-9. PMID 20931129 DOI: 10.1039/c0dt00296h  1
2010 Tanabe T, Brennessel WW, Clot E, Eisenstein O, Jones WD. Synthesis, structure, and reductive elimination in the series Tp'Rh(PR3)(Ar(F))H; determination of rhodium-carbon bond energies of fluoroaryl substituents. Dalton Transactions (Cambridge, England : 2003). 39: 10495-509. PMID 20924525 DOI: 10.1039/c0dt00157k  1
2010 Werkema EL, Andersen RA, Maron L, Eisenstein O. The reaction of bis(1,2,4-tri-t-butylcyclopentadienyl)ceriumbenzyl, Cp'2CeCH2Ph, with methylhalides: a metathesis reaction that does not proceed by a metathesis transition state. Dalton Transactions (Cambridge, England : 2003). 39: 6648-60. PMID 20631948 DOI: 10.1039/b918103b  1
2010 Solans-Monfort X, Copéret C, Eisenstein O. Shutting down secondary reaction pathways: the essential role of the pyrrolyl ligand in improving silica supported d(0)-ML4 alkene metathesis catalysts from DFT calculations. Journal of the American Chemical Society. 132: 7750-7. PMID 20481452 DOI: 10.1021/ja101597s  1
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  1
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  1
2010 Balcells D, Clot E, Eisenstein O. C-H bond activation in transition metal species from a computational perspective. Chemical Reviews. 110: 749-823. PMID 20067255 DOI: 10.1021/cr900315k  1
2010 Werkema EL, Yahia A, Maron L, Eisenstein O, Andersen RA. Splitting a C-O bond in dialkylethers with bis(1,2,4-tri-tert- butylcyclopentadienyl)cerium hydride does not occur by a σ-bond metathesis pathway: A combined experimental and DFT computational study New Journal of Chemistry. 34: 2189-2196. DOI: 10.1039/c0nj00261e  1
2010 Nova A, Balcells D, Schley ND, Dobereiner GE, Crabtree RH, Eisenstein O. An experimental-theoretical study of the factors that affect the switch between ruthenium-catalyzed dehydrogenative amide formation versus amine alkylation Organometallics. 29: 6548-6558. DOI: 10.1021/om101015u  1
2010 Werkema EL, Yahia A, Maron L, Eisenstein O, Andersen RA. Bridging silyl groups in σ-bond metathesis and [1,2]-shifts. Experimental and computational study of the reaction between cerium metallocenes and MeOSiMe3 Organometallics. 29: 5103-5110. DOI: 10.1021/om1003286  1
2010 Kraft BM, Clot E, Eisenstein O, Brennessel WW, Jones WD. Mechanistic investigation of vinylic carbon-fluorine bond activation of perfluorinated cycloalkenes using Cp*2ZrH2 and Cp*2ZrHF Journal of Fluorine Chemistry. 131: 1122-1132. DOI: 10.1016/j.jfluchem.2010.05.003  1
2009 Kennedy DF, Nova A, Willis AC, Eisenstein O, Messerle BA. The mechanism of N-vinylindole formation via tandem imine formation and cycloisomerisation of o-ethynylanilines. Dalton Transactions (Cambridge, England : 2003). 10296-304. PMID 19921065 DOI: 10.1039/b915269e  1
2009 Blacker AJ, Clot E, Duckett SB, Eisenstein O, Grace J, Nova A, Perutz RN, Taylor DJ, Whitwood AC. Synthesis and structure of "16-electron" rhodium(III) catalysts fortransfer hydrogenation of a cyclic imine: mechanistic implications. Chemical Communications (Cambridge, England). 6801-3. PMID 19885484 DOI: 10.1039/b912943j  1
2009 Evans ME, Burke CL, Yaibuathes S, Clot E, Eisenstein O, Jones WD. Energetics of C-H bond activation of fluorinated aromatic hydrocarbons using a [Tp'Rh(CNneopentyl)] complex. Journal of the American Chemical Society. 131: 13464-73. PMID 19708667 DOI: 10.1021/ja905057w  1
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  1
2009 Berthoud R, Rendón N, Blanc F, Solans-Monfort X, Copéret C, Eisenstein O. Metal fragment isomerisation upon grafting a d(2) ML4 perhydrocarbyl Os complex on a silica surface: origin and consequence. Dalton Transactions (Cambridge, England : 2003). 5879-86. PMID 19623388 DOI: 10.1039/b901669d  1
2009 Hull JF, Balcells D, Blakemore JD, Incarvito CD, Eisenstein O, Brudvig GW, Crabtree RH. Highly active and robust Cp* iridium complexes for catalytic water oxidation. Journal of the American Chemical Society. 131: 8730-1. PMID 19496565 DOI: 10.1021/ja901270f  1
2009 Clot E, Mégret C, Eisenstein O, Perutz RN. Exceptional sensitivity of metal-aryl bond energies to ortho-fluorine substituents: influence of the metal, the coordination sphere, and the spectator ligands on M-C/H-C bond energy correlations. Journal of the American Chemical Society. 131: 7817-27. PMID 19453181 DOI: 10.1021/ja901640m  1
2009 Booth CH, Walter MD, Kazhdan D, Hu YJ, Lukens WW, Bauer ED, Maron L, Eisenstein O, Andersen RA. Decamethylytterbocene complexes of bipyridines and diazabutadienes: multiconfigurational ground states and open-shell singlet formation. Journal of the American Chemical Society. 131: 6480-91. PMID 19385617 DOI: 10.1021/ja809624w  1
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  1
2009 Werkema EL, Andersen RA, Yahia A, Maron L, Eisenstein O. Hydrogen for X-group exchange in CH 3X (X ) Cl, Br, I, OMe, and NMe 2) by monomeric [1,2,4-(Me 3C) 3C 5H 2] 2CeH: Experimental and computational support for a carbenoid mechanism Organometallics. 28: 3173-3185. DOI: 10.1021/om9001846  1
2009 Perrin L, Maron L, Eisenstein O, Tilley TD. Bond activations of PhSiH 3 by Cp 2SmH: A mechanistic investigation by the DFT method Organometallics. 28: 3767-3775. DOI: 10.1021/om900106n  1
2009 Maron L, Eisenstein O, Andersen RA. The bond between CO and Cp' 3U in Cp' 3U(CO) involves back-bonding from the Cp' 3U ligand-based orbitals of π-symmetry, where Cp' represents a substituted cyclopentadienyl ligand Organometallics. 28: 3629-3635. DOI: 10.1021/om801098b  1
2009 Avenier P, Solans-Monfort X, Veyre L, Renili F, Basset JM, Eisenstein O, Taoufik M, Quadrelli EA. H/D exchange on silica-grafted tantalum(V) imido amido [(≡SiO) 2Ta(V)(NH)(NH2)] synthesized from either ammonia or dinitrogen: IR and DFT evidence for heterolytic splitting of D 2 Topics in Catalysis. 52: 1482-1491. DOI: 10.1007/s11244-009-9295-0  1
2008 Kramer MU, Robert D, Arndt S, Zeimentz PM, Spaniol TP, Yahia A, Maron L, Eisenstein O, Okuda J. Cationic methyl complexes of the rare-earth metals: an experimental and computational study on synthesis, structure, and reactivity. Inorganic Chemistry. 47: 9265-78. PMID 18816050 DOI: 10.1021/ic801259n  1
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  1
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  1
2008 Blanc F, Basset JM, Copéret C, Sinha A, Tonzetich ZJ, Schrock RR, Solans-Monfort X, Clot E, Eisenstein O, Lesage A, Emsley L. Dynamics of silica-supported catalysts determined by combining solid-state NMR spectroscopy and DFT calculations. Journal of the American Chemical Society. 130: 5886-900. PMID 18402450 DOI: 10.1021/ja077749v  1
2008 Leduc AM, Salameh A, Soulivong D, Chabanas M, Basset JM, Copéret C, Solans-Monfort X, Clot E, Eisenstein O, Böhm VP, Röper M. Beta-H transfer from the metallacyclobutane: a key step in the deactivation and byproduct formation for the well-defined silica-supported rhenium alkylidene alkene metathesis catalyst. Journal of the American Chemical Society. 130: 6288-97. PMID 18402448 DOI: 10.1021/ja800189a  1
2008 Câmpian MV, Clot E, Eisenstein O, Helmstedt U, Jasim N, Perutz RN, Whitwood AC, Williamson D. Stereochemical nonrigidity of a chiral rhodium boryl hydride complex: a sigma-borane complex as transition state for isomerization. Journal of the American Chemical Society. 130: 4375-85. PMID 18327937 DOI: 10.1021/ja077357o  1
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  0.01
2008 Balcells D, Nova A, Clot E, Gnanamgari D, Crabtree RH, Eisenstein O. Mechanism of homogeneous iridium-catalyzed alkylation of amines with alcohols from a DFT study Organometallics. 27: 2529-2535. DOI: 10.1021/om800134d  1
2008 Barros N, Eisenstein O, Maron L, Tilley TD. DFT investigation of the catalytic hydromethylation of olefins by scandocenes. 2. Influence of the ansa ligand on propene and isobutene hydromethylation Organometallics. 27: 2252-2257. DOI: 10.1021/om701270w  1
2008 Barone CR, Cini R, Clot E, Eisenstein O, Maresca L, Natile G, Tamasi G. A NMR, X-ray, and DFT combined study on the regio-chemistry of nucleophilic addition to platinum(II) coordinated terminal olefins Journal of Organometallic Chemistry. 693: 2819-2827. DOI: 10.1016/j.jorganchem.2008.05.040  1
2007 Voutchkova AM, Feliz M, Clot E, Eisenstein O, Crabtree RH. Imidazolium carboxylates as versatile and selective N-heterocyclic carbene transfer agents: synthesis, mechanism, and applications. Journal of the American Chemical Society. 129: 12834-46. PMID 17900114 DOI: 10.1021/ja0742885  1
2007 Avenier P, Taoufik M, Lesage A, Solans-Monfort X, Baudouin A, de Mallmann A, Veyre L, Basset JM, Eisenstein O, Emsley L, Quadrelli EA. Dinitrogen dissociation on an isolated surface tantalum atom. Science (New York, N.Y.). 317: 1056-60. PMID 17717179 DOI: 10.1126/science.1143078  1
2007 Poater A, Solans-Monfort X, Clot E, Copéret C, Eisenstein O. Understanding d(0)-olefin metathesis catalysts: which metal, which ligands? Journal of the American Chemical Society. 129: 8207-16. PMID 17559212 DOI: 10.1021/ja070625y  1
2007 Clot E, Eisenstein O, Crabtree RH. Computational structure-activity relationships in H2 storage: how placement of N atoms affects release temperatures in organic liquid storage materials. Chemical Communications (Cambridge, England). 2231-3. PMID 17534500 DOI: 10.1039/b705037b  1
2007 Clot E, Eisenstein O, Jones WD. Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment. Proceedings of the National Academy of Sciences of the United States of America. 104: 6939-44. PMID 17412834 DOI: 10.1073/pnas.0609454104  1
2007 Werkema EL, Maron L, Eisenstein O, Andersen RA. Reactions of monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: an experimental and computational study. Journal of the American Chemical Society. 129: 2529-41. PMID 17286402 DOI: 10.1021/ja066482h  1
2007 Atwood J, Majoral JP, Eisenstein O. Reflections on 30 years in the life of a journal New Journal of Chemistry. 31: 1995. DOI: 10.1039/b716301k  1
2007 Leung CH, Voutchkova AM, Crabtree RH, Balcells D, Eisenstein O. Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines Green Chemistry. 9: 976-979. DOI: 10.1039/b706164a  1
2007 Perrin L, Eisenstein O, Maron L. Chemoselectivity in σ bond activation by lanthanocene complexes from a DFT perspective: Reactions of Cp2LnR (R = CH3, H, SiH3) with SiH4 and CH3-SiH3 New Journal of Chemistry. 31: 549-555. DOI: 10.1039/b617425f  1
2007 Barros N, Maynau D, Maron L, Eisenstein O, Zi G, Andersen RA. Single but stronger UO, double but weaker UNMe bonds: The tale told by Cp2UO and Cp2UNR Organometallics. 26: 5059-5065. DOI: 10.1021/om700628e  1
2007 Crabtree R, Eisenstein O, Clot E. Hydrogen storage in azaheterocyclic organic liquids Acs National Meeting Book of Abstracts 1
2006 Clot E, Mégret C, Eisenstein O, Perutz RN. Validation of the M-C/H-C bond enthalpy relationship through application of density functional theory. Journal of the American Chemical Society. 128: 8350-7. PMID 16787100 DOI: 10.1021/ja061803a  1
2006 Poater A, Solans-Monfort X, Clot E, Copéret C, Eisenstein O. DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr-C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties. Dalton Transactions (Cambridge, England : 2003). 3077-87. PMID 16786066 DOI: 10.1039/b604481f  1
2006 Barros N, Eisenstein O, Maron L. DFT studies of the methyl exchange reaction between Cp2M-CH3 or Cp*2M-CH3 (Cp = C5H5, Cp* = C5Me5, M = Y, Sc, Ln) and CH4. Does M ionic radius control the reaction? Dalton Transactions (Cambridge, England : 2003). 3052-7. PMID 16786063 DOI: 10.1039/b600021e  1
2006 Solans-Monfort X, Filhol JS, Copéret C, Eisenstein O. Structure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst, [(≡SiO)Re(≡CR)(=CHR)(CH 2R)], through DFT periodic calculations: Silica is just a large siloxy ligand New Journal of Chemistry. 30: 842-850. DOI: 10.1039/b603426h  1
2006 Barros N, Eisenstein O, Maron L, Tilley TD. DFT investigation of the catalytic hydromethylation of α-olefins by metallocenes. 1. Differences between scandium and lutetium in propene hydromethylation Organometallics. 25: 5699-5708. DOI: 10.1021/om060498z  1
2006 Besora M, Maseras F, Lledós A, Eisenstein O. Silyl, hydrido silylene or alternative bonding modes: The many possible structures of [(C5H5)(PH3)IrX]+ (X = SiHR2 and SiR3; R = H, CH3, SiH3, and Cl) Organometallics. 25: 4748-4755. DOI: 10.1021/om0603971  1
2006 Rhers B, Salameh A, Baudouin A, Quadrelli EA, Taoufik M, Copéret C, Lefebvre F, Basset JM, Solans-Monfort X, Eisenstein O, Lukens WW, Lopez LPH, Sinha A, Schrock RR. A well-defined, silica-supported tungsten imido alkylidene olefin metathesis catalyst Organometallics. 25: 3554-3557. DOI: 10.1021/om060279d  1
2006 Solans-Monfort X, Eisenstein O. DFT calculations of NMR JC-H coupling constants: An additional tool to characterize the α-agostic interaction in high oxidation state M-alkylidene complexes (M = Re, Mo and Ta) Polyhedron. 25: 339-348. DOI: 10.1016/j.poly.2005.08.015  1
2005 Appelhans LN, Zuccaccia D, Kovacevic A, Chianese AR, Miecznikowski JR, Macchioni A, Clot E, Eisenstein O, Crabtree RH. An anion-dependent switch in selectivity results from a change of C-H activation mechanism in the reaction of an imidazolium salt with IrH5(PPh3)2. Journal of the American Chemical Society. 127: 16299-311. PMID 16287324 DOI: 10.1021/ja055317j  1
2005 Solans-Monfort X, Clot E, Copéret C, Eisenstein O. d0 Re-based olefin metathesis catalysts, Re([triple bond]CR)(=CHR)(X)(Y): the key role of X and Y ligands for efficient active sites. Journal of the American Chemical Society. 127: 14015-25. PMID 16201824 DOI: 10.1021/ja053528i  1
2005 Werkema EL, Messines E, Perrin L, Maron L, Eisenstein O, Andersen RA. Hydrogen for fluorine exchange in CH4-xFx by monomeric [1,2,4-(Me3C)3C5H2]2CeH: experimental and computational studies. Journal of the American Chemical Society. 127: 7781-95. PMID 15913368 DOI: 10.1021/ja0504800  1
2005 Maron L, Werkema EL, Perrin L, Eisenstein O, Andersen RA. Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)3C5H2]2CeH: experimental and computational studies. Journal of the American Chemical Society. 127: 279-92. PMID 15631477 DOI: 10.1021/ja0451012  1
2005 Aballay A, Clot E, Eisenstein O, Garland MT, Godoy F, Klahn AH, Muñoz JC, Oelckers B. Selectivity in C-Cl bond activation of dichloroarenes by photogenerated Cp*Re(CO)2: Combined experimental and DFT studies New Journal of Chemistry. 29: 226-231. DOI: 10.1039/b410265g  1
2005 Solans-Monfort X, Clot E, Copéret C, Eisenstein O. Understanding structural and dynamic properties of well-defined rhenium-based olefin metathesis catalysts, Re(≡CR)(=CHR)(X)(Y), from DFT and QM/MM calculations Organometallics. 24: 1586-1597. DOI: 10.1021/om048997s  1
2004 Clot E, Eisenstein O, Weng TC, Penner-Hahn J, Caulton KG. Is the allylpalladium structure altered between solid and solutions? Journal of the American Chemical Society. 126: 9079-84. PMID 15264841 DOI: 10.1021/ja049091g  1
2004 Clot E, Chen J, Lee DH, Sung SY, Appelhans LN, Faller JW, Crabtree RH, Eisenstein O. Double geminal C-H activation and reversible alpha-elimination in 2-aminopyridine iridium(III) complexes: the role of hydrides and solvent in flattening the free energy surface. Journal of the American Chemical Society. 126: 8795-804. PMID 15250733 DOI: 10.1021/ja048473j  1
2004 Clot E, Mégret C, Kraft BM, Eisenstein O, Jones WD. Defluorination of perfluoropropene using Cp*2ZrH2 and Cp2ZrHF: a mechanism investigation from a joint experimental-theoretical perspective. Journal of the American Chemical Society. 126: 5647-53. PMID 15113236 DOI: 10.1021/ja0499243  1
2004 Perrin L, Maron L, Eisenstein O. Modelling Me5C5 for reactivity studies in (η5-C5Me5)2Ln-R: Full DFT and QM/MM approaches New Journal of Chemistry. 28: 1255-1259. DOI: 10.1039/b404478a  1
2004 Balcells D, Carbó JJ, Maseras F, Eisenstein O. Self-consistency versus "best-fit" approaches in understanding the structure of metal nitrosyl complexes Organometallics. 23: 6008-6014. DOI: 10.1021/om049536+  1
2003 Perrin L, Maron L, Eisenstein O. Some structural and electronic properties of MX3 (M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH2) from DFT calculations. Faraday Discussions. 124: 25-39; discussion 53. PMID 14527207  1
2003 Le Paih J, Monnier F, Dérien S, Dixneuf PH, Clot E, Eisenstein O. Biscarbene-ruthenium complexes in catalysis: novel stereoselective synthesis of (1E,3E)-1,4-disubstituted-1,3-dienes via head-to-head coupling of terminal alkynes and addition of carboxylic acids. Journal of the American Chemical Society. 125: 11964-75. PMID 14505418 DOI: 10.1021/ja0349554  1
2003 Eisenstein O, Hitchcock PB, Khvostov AV, Lappert MF, Maron L, Perrin L, Protchenko AV. Mono-, di-, and Ttianionic beta-diketiminato ligands: a computational study and the synthesis and structure of [(YbL)(3)(THF)], L = [[N(SiMe(3))C(Ph)](2)CH]. Journal of the American Chemical Society. 125: 10790-1. PMID 12952450 DOI: 10.1021/ja036902s  1
2003 Lam WH, Jia G, Lin Z, Lau CP, Eisenstein O. Theoretical studies on the metathesis processes, (Tp(PH3)MR(eta 2-H[bond]CH3)]-->[Tp(PH3)M(CH3)(eta 2-H[bond]R)] (M=Fe, Ru, and Os; R=H and CH3). Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 2775-82. PMID 12866541 DOI: 10.1002/chem.200204570  1
2003 Lo WY, Lam CH, Fung WK, Sun HZ, Yam VW, Balcells D, Maseras F, Eisenstein O. An oscillating C2(2-) unit inside a copper rectangle. Chemical Communications (Cambridge, England). 1260-1. PMID 12809220  1
2003 Clot E, Besora M, Maseras F, Mégret C, Eisenstein O, Oelckers B, Perutz RN. Bond energy M-C/H-C correlations: dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents. Chemical Communications (Cambridge, England). 490-1. PMID 12638964  1
2003 Ferrando G, Coalter JN, Gérard H, Huang D, Eisenstein O, Caulton KG. Facile C(sp2)/O2CR bond cleavage by Ru or Os New Journal of Chemistry. 27: 1451-1462. DOI: 10.1039/b306111f  1
2003 Miecznikowski JR, Gründemann S, Albrecht M, Mégret C, Clot E, Faller JW, Eisenstein O, Crabtree RH. Outer sphere anion participation can modify the mechanism for conformer interconversion in Pd pincer complexes Dalton Transactions. 831-838. DOI: 10.1039/b210784h  1
2003 Gérard H, Eisenstein O. Olefin insertion in the Ru-H and Ru-F bonds of pentacoordinated d 6 Ru(II) species: A DFT study Dalton Transactions. 839-845. DOI: 10.1039/b209951a  1
2003 Gruet K, Clot E, Eisenstein O, Lee DH, Patel B, Macchioni A, Crabtree RH. Ion pairing effects in intramolecular heterolytic H2 activation in an Ir(III) complex: A combined theoretical/experimental study New Journal of Chemistry. 27: 80-87. DOI: 10.1039/b207339k  1
2003 Perrin L, Maron L, Eisenstein O, Lappert MF. γ agostic C-H or β agostic Si-C bonds in La{CH(SiMe3)2}3? A DFT study of the role of the ligand New Journal of Chemistry. 27: 121-127. DOI: 10.1039/b206120c  1
2003 Perrin L, Maron L, Eisenstein O, Schwartz DJ, Burns CJ, Andersen RA. Bonding of H 2, N 2, Ethylene, and Acetylene to Bivalent Lanthanide Metallocenes: Trends from DFT Calculations on Cp 2M and Cp* 2 M (M = Sm, Eu, Yb) and Experiments with Cp* 2Yb Organometallics. 22: 5447-5453. DOI: 10.1021/om034206v  1
2003 Perrin L, Maron L, Eisenstein O. Some structural and electronic properties of MX3 (M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH 2) from DFT calculations Faraday Discussions. 124: 25-39.  1
2003 Maron L, Perrin L, Eisenstein O. CF4 defluorination by Cp2Ln-H: A DFT study Dalton Transactions. 4313-4318.  1
2003 Clot E, Oelckers B, Klahn AH, Eisenstein O, Perutz RN. Cis-trans isomerisation of CpRe(CO)2(H)(ArF) (ArF = C6FnH5-n; n = 0-5) is the rate determining step in C-H activation of fluoroarenes: A DFT study Journal of the Chemical Society. Dalton Transactions. 4065-4074.  1
2003 Lo WY, Lam CH, Fung WKM, Sun HZ, Yam VWW, Balcells D, Maseras F, Eisenstein O. An oscillating C2 2- unit inside a copper rectangle Chemical Communications. 9: 1260-1261.  1
2002 Besora M, Maseras F, Lledós A, Eisenstein O. Silyl, hydrido-silylene, or other bonding modes: some unusual structures of [(dhpe)Pt(SiHR2)]+ (dhpe = H2P-CH2-CH2-PH2; R = H, Me, SiH3, Cl, OMe, NMe2) and [(dhpe)Pt(SiR3)](+) (R = Me, Cl) from DFT calculations. Inorganic Chemistry. 41: 7105-12. PMID 12495352 DOI: 10.1021/ic025911j  1
2002 Ferrando-Miguel G, Gérard H, Eisenstein O, Caulton KG. Vinyl C-F cleavage by Os(H)3Cl(P(i)Pr3)2. Inorganic Chemistry. 41: 6440-9. PMID 12444789 DOI: 10.1021/ic020365f  1
2002 Perrin L, Maron L, Eisenstein O. A DFT study of SiH(4) activation by Cp(2)LnH. Inorganic Chemistry. 41: 4355-62. PMID 12184751 DOI: 10.1021/ic011275y  1
2002 Maron L, Perrin L, Eisenstein O, Andersen RA. Are the carbon monoxide complexes of Cp(2)M (M = Ca, Eu, or Yb) carbon or oxygen bonded? An answer from DFT calculations. Journal of the American Chemical Society. 124: 5614-5. PMID 12010015 DOI: 10.1021/ja025820l  1
2002 Sini G, Eisenstein O, Crabtree RH. Preferential C-binding versus N-binding in imidazole depends on the metal fragment involved. Inorganic Chemistry. 41: 602-4. PMID 11825090 DOI: 10.1021/ic010714q  1
2002 Gérard H, Davidson ER, Eisenstein O. Comparison of α CH and CF activation in alkyl transition metal complexes: A DFT and CASSCF study Molecular Physics. 100: 533-540. DOI: 10.1080/00268970110092357  1
2002 Kovacevic A, Gründemann S, Miecznikowski JR, Clot E, Eisenstein O, Crabtree RH. Counter-ion effects switch ligand binding from C-2 to C-5 in kinetic carbenes formed from an imidazolium salt and Irh5(PPHh3)2 Chemical Communications. 8: 2580-2581. DOI: 10.1039/b207588c  1
2002 Ferrando-Miguel G, Coalter JN, Gérard H, Huffman JC, Eisenstein O, Caulton KG. Geminal dehydrogenation of ether and amine C(sp3)H2 groups by electron-rich Ru(II) and Os New Journal of Chemistry. 26: 687-700. DOI: 10.1039/b200168n  1
2002 Clot E, Eisenstein O, Dubé T, Faller JW, Crabtree RH. Interplay of weak interactions: An iridium(III) system with an agostic tert-butyl but a nonagostic isopropyl group Organometallics. 21: 575-580. DOI: 10.1021/om010802i  1
2002 Maron L, Eisenstein O, Alary F, Poteau R. Modeling C5H5 with atoms or effective group potential in lanthanide complexes: Isolobality not the determining factor Journal of Physical Chemistry A. 106: 1797-1801. DOI: 10.1021/jp013693u  1
2002 Eisenstein O, Maron L. DFT studies of some structures and reactions of lanthanides complexes Journal of Organometalic Chemistry. 647: 190-197. DOI: 10.1016/S0022-328X(01)01407-3  1
2002 Watson LA, Eisenstein O. Entropy explained: The origin of some simple trends Journal of Chemical Education. 79: 1269.  1
2002 Maron L, Perrin L, Eisenstein O. DFT study of CH4 activation by d0 Cl2LnZ (Z = H, CH3) complexes Journal of the Chemical Society, Dalton Transactions. 534-539.  1
2001 Eisenstein O, Hitchcock PB, Hulkes AG, Lappert MF, Maron L. Cerium masquerading as a group 4 element: synthesis, structure and computational characterisation of [CeCl(N(SiMe3)2)3]. Chemical Communications (Cambridge, England). 1560-1. PMID 12240381  1
2001 Ferrando G, Gérard H, Spivak GJ, Coalter JN, Huffman JC, Eisenstein O, Caulton KG. Facile C(sp(2))/OR bond cleavage by Ru or Os. Inorganic Chemistry. 40: 6610-21. PMID 11735470 DOI: 10.1021/ic010729o  1
2001 Perrin L, Clot E, Eisenstein O, Loch J, Crabtree RH. Computed ligand electronic parameters from quantum chemistry and their relation to Tolman parameters, Lever parameters, and Hammett constants. Inorganic Chemistry. 40: 5806-11. PMID 11681889 DOI: 10.1021/ic0105258  1
2001 Maron L, Eisenstein O. DFT study of H--H activation by Cp(2) LnH d(0) complexes. Journal of the American Chemical Society. 123: 1036-9. PMID 11456656 DOI: 10.1021/ja0033483  1
2001 Jaffart J, Etienne M, Maseras F, McGrady JE, Eisenstein O. Equilibria between alpha- and beta-agostic stabilized rotamers of secondary alkyl niobium complexes. Journal of the American Chemical Society. 123: 6000-13. PMID 11414834 DOI: 10.1021/ja0038169  1
2001 Marchenko AV, Gérard H, Eisenstein O, Caulton KG. A comprehensive view of M-H addition across the RC≡CH bond: Frustration culminating in ultimate union New Journal of Chemistry. 25: 1244-1255. DOI: 10.1039/b103815j  1
2001 Marchenkoa AV, Gérard H, Eisenstein O, Caulton KG. A comparative study of olefin or acetylene insertion into Ru-H or Os-H of MHCl(CO)(phosphine)2 New Journal of Chemistry. 25: 1382-1388. DOI: 10.1039/b103113a  1
2001 Gérard H, Eisenstein O, Lee DH, Chen J, Crabtree RH. Unifying the mechanisms for alkane dehydrogenation and alkene H/D exchange with [IrH2(O2CCF3)(PAr3)2]: The key role of CF3CO2 in the "sticky" alkane route New Journal of Chemistry. 25: 1121-1131. DOI: 10.1039/b101715m  1
2001 Eisenstein O, Crabtree RH. Functionalization vs. β-elimination in alkane activation: A key role for 16-electron ML5 intermediates New Journal of Chemistry. 25: 665-666. DOI: 10.1039/b101336j  1
2001 Eisenstein O, Sanchez C. New Journal of Chemistry: Editorial New Journal of Chemistry. 25: xi-xii. DOI: 10.1039/b009749g  1
2001 Clot E, Eisenstein O, Crabtree RH. How hydrogen bonding affects ligand binding and fluxionality in transition metal complexes: A DFT study on interligand hydrogen bonds involving HF and H2O New Journal of Chemistry. 25: 66-72. DOI: 10.1039/b006829m  1
2001 Maron L, Eisenstein O. DFT modeling of ligands in lanthanide chemistry: Is Ln [N(SiH3)2]3 a model for Ln[N(SiMe3)2]3? New Journal of Chemistry. 25: 255-258. DOI: 10.1039/b005266n  1
2001 Carbó JJ, Eisenstein O, Higgitt CL, Klahn AH, Maseras F, Oelckers B, Perutz RN. The reaction of the unsaturated rhenium fragment {Re(η5-C5Me5)-(CO)2} with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(η2-C6H4F2) and a [1,4]-metallotropic shift Journal of the Chemical Society, Dalton Transactions. 1452-1461.  1
2001 Brunel L, Carré F, Dutremez SG, Guérin C, Dahan F, Eisenstein O, Sini G. Intermolecular C-H⋯O and C-H⋯ interactions in the chloroform solvate (CH3)3Si-C-C=C-C-Si(OCH2CH2) 3N·2CHCl3: Crystallographic, spectroscopic, and DFT studies Organometallics. 20: 47-54.  1
2000 Maseras F, Lledós A, Clot E, Eisenstein O. Transition metal polyhydrides: from qualitative ideas to reliable computational studies. Chemical Reviews. 100: 601-36. PMID 11749246  1
2000 Gottschalk-Gaudig T, Huffman JC, Gérard H, Eisenstein O, Caulton KG. Unsaturated Ru(0) species with a constrained bis-phosphine ligand: [Ru(CO)2(tBu2PCH2CH2PtBu2)]2. Comparison to [Ru(CO)2(PtBu2Me)2]. Inorganic Chemistry. 39: 3957-62. PMID 11198847  0.56
2000 Coalter JN, Bollinger JC, Eisenstein O, Caulton KG. R-Group reversal of isomer stability for RuH(X)L2(CCHR) vs. Ru(X)L2(CCH2R): Access to four-coordinate ruthenium carbenes and carbynes New Journal of Chemistry. 24: 925-927. DOI: 10.1039/b006971j  1
2000 Coalter JN, Bollinger JC, Huffman JC, Werner-Zwanziger U, Caulton KG, Davidson ER, Gérard H, Clot E, Eisenstein O. Coordinated carbenes from electron-rich olefins on RuHCl(PPr3/(i))2 New Journal of Chemistry. 24: 9-26. DOI: 10.1039/a907624g  1
2000 Gérard H, Clot E, Giessner-Prettre C, Caulton KG, Davidson ER, Eisenstein O. Fate of CH2 double bond CHE (E = H, OMe) in the presence of unsaturated Ru(X) (H)L2 q+ (X = Cl, q = 0; X = CO, q = 1): highly sensitive to X and E Organometallics. 19: 2291-2298. DOI: 10.1021/om991002z  1
2000 Huang D, Bollinger JC, Streib WE, Folting K, Young V, Eisenstein O, Caulton KG. 14-electron ruthenium(II) hydride, [RuH(CO)(PtBu2Me)2]BAr′4 (Ar′ = 3,5-(C6H3)(CF3)2): synthesis, structure, and reactivity toward alkenes and oxygen ligands Organometallics. 19: 2281-2290. DOI: 10.1021/om9910017  1
2000 Gottschalk-Gaudig T, Huffman JC, Gérard H, Eisenstein O, Caulton KG. Unsaturated Ru(0) species with a constrained bis-phosphine ligand: [Ru(CO)2((t)Bu2PCH2CH2P(t)Bu2)]2. Comparison to [Ru(CO)2(P(t)Bu2Me)2] Inorganic Chemistry. 39: 3957-3962. DOI: 10.1021/ic9911320  1
2000 Maron L, Eisenstein O. Do f electrons play a role in the lanthanide-ligand bonds? A DFT study of Ln(NR2)3; R = H, SiH3 Journal of Physical Chemistry A. 104: 7140-7143.  1
2000 Huang D, Streib WE, Eisenstein O, Caulton KG. 16-Electron ruthenium(0) complexes containing the Ru(NO)L2 + substructure: Planar RuCH3(NO)L2 vs sawhorse [Ru(NO)(C=C(SiMe3)2)L2]+ Organometallics. 19: 1967-1972.  1
2000 Eisenstein O. Perspective on "intermolecular orbital theory of the interactions between conjugated systems." I general theory; II thermal and photochemical cycloadditions Theoretical Chemistry Accounts. 103: 289-291.  1
1999 Gérard H, Clot E, Eisenstein O. 18-Electron Os(X)(CHR)(Cl)(CO)L2 (X = H, Cl): Not octahedral and metastable? New Journal of Chemistry. 23: 495-498. DOI: 10.1039/a809997i  1
1999 Renkema KB, Bosque R, Streib WE, Maseras F, Eisenstein O, Caulton KG. Phosphine dissociation mediates C-H cleavage of fluoroarenes by OsH(C6H5) (CO) (P(t)Bu2Me)2 Journal of the American Chemical Society. 121: 10895-10907. DOI: 10.1021/ja990523a  1
1999 Gottschalk-Gaudig T, Huffman JC, Caulton KG, Gérard H, Eisenstein O. Solution and solid-state structure of Ru(CO)2(Bu2P1C2H4P(t)Bu2): Square planar and monomeric? [13] Journal of the American Chemical Society. 121: 3242-3243. DOI: 10.1021/ja9842619  1
1999 Cooper AC, Clot E, Huffman JC, Streib WE, Maseras F, Eisenstein O, Caulton KG. Computational and experimental test of steric influence on agostic interactions: A homologous series for Ir(III) Journal of the American Chemical Society. 121: 97-106. DOI: 10.1021/ja981727e  1
1999 Huang D, Gérard H, Clot E, Young V, Streib WE, Eisenstein O, Caulton KG. L′ = CO vs Cl- transposition: Remarkable consequences for the product of (L′)-Ru(L)2-(H) and vinyl ether Organometallics. 18: 5441-5443.  1
1999 Chisholm MH, Folting K, Lynn ML, Tiedtke DB, Lemoigno F, Eisenstein O. Nitrido dimers and trimers of Tungsten supported by tBuMe2SiO and CF3Me2CO ligands, respectively. Factors influencing the reductive cleavage of nitriles by Tungsten - Tungsten triple bonds and an analysis of the structure of the cyclotrimer Chemistry - a European Journal. 5: 2318-2326.  1
1999 Buil ML, Eisenstein O, Esteruelas MA, García-Yebra C, Gutiérrez-Puebla E, Oliván M, Oñate E, Ruiz N, Tajada MA. Reactions of New Osmium-Dihydride Complexes with Terminal Alkynes: Metallacyclopropene versus Metal-Carbyne. Influence of the Alkyne Substituent Organometallics. 18: 4949-4959.  1
1999 Lee DH, Patel BP, Clot E, Eisenstein O, Crabtree RH. Heterolytic dihydrogen activation in an iridium complex with a pendant basic group Chemical Communications. 297-298.  1
1998 Coalter JN, Spivak GJ, Gerard H, Clot E, Davidson ER, Eisenstein O, Caulton KG. Carbene complexes from olefins, using RuHCl(P(i)Pr3)2. Influence of the olefin substituent [14] Journal of the American Chemical Society. 120: 9388-9389. DOI: 10.1021/ja980518r  1
1998 Maseras F, Lockwood MA, Eisenstein O, Rothwell IP. Four-electron reduction of diazo compounds at a single Tungsten Metal Center: A theoretical study of the mechanism Journal of the American Chemical Society. 120: 6598-6602. DOI: 10.1021/ja973977l  1
1998 Ujaque G, Cooper AC, Maseras F, Eisenstein O, Caulton KG. Computational evidence of the importance of substituent bulk on agostic interactions in Ir(H)2(P(t)Bu2Ph)2 + Journal of the American Chemical Society. 120: 361-365. DOI: 10.1021/ja9729894  1
1998 Rosa P, Ricard L, Le Floch P, Mathey F, Sini G, Eisenstein O. Synthesis, Unusual Trigonal Prismatic Geometry, and Theoretical Study of the Homoleptic Tris-(2,2′-biphosphinine) Complexes of Chromium, Molybdenum, and Tungsten Inorganic Chemistry. 37: 3154-3158.  1
1998 Ujaque G, Maseras F, Eisenstein O, Liable-Sands L, Rheingold AL, Yao W, Crabtree RH. Breaking an electronically preferred symmetry by steric effects in a series of [Ir(biph)X(QR3)2] compounds (X = Cl or I, Q = P or As) New Journal of Chemistry. 22: 1493-1498.  1
1998 Sini G, Eisenstein O, Yao W, Crabtree RH. Intermolecular Re-H⋯H-X hydrogen bonding (X = N, C) involving ReH5(PPh3)3 Inorganica Chimica Acta. 280: 26-29.  1
1998 Huang D, Oliván M, Huffman JC, Eisenstein O, Caulton KG. CO-induced C(sp2)/C(sp) coupling on Ru and Os: A comparative study Organometallics. 17: 4700-4706.  1
1998 Jaffart J, Mathieu R, Etienne M, McGrady JE, Eisenstein O, Maseras F. Observing and modelling energetically close α- And β-carbon-hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex Chemical Communications. 2011-2012.  1
1998 Crabtree RH, Eisenstein O, Sini G, Peris E. New types of hydrogen bonds Journal of Organometallic Chemistry. 567: 7-11.  1
1998 Budzichowski TA, Chisholm MH, Huffman JC, Kramer KS, Eisenstein O. Polynuclear metal hydrido alkoxides. Preparation and characterization of Mo4(μ-H)3(OBut)7(HNMe 2) and [K(18-crown-6)][Mo4(μ4-H)(OR)12] (R = Pri or CH2But) Journal of the Chemical Society - Dalton Transactions. 2563-2568.  1
1998 Oliván M, Clot E, Eisenstein O, Caulton KG. Hydride is not a spectator ligand in the formation of hydrido vinylidene from terminal alkyne and ruthenium and osmium hydrides: Mechanistic differences Organometallics. 17: 3091-3100.  1
1998 Clot E, Eisenstein O. Influence of ancillary ligands on the kinetics and the thermodynamics of H2 addition to IrXH2(PR3)2 (X = Cl, Br, I and R = H, Me): Comparison between density functional theory and perturbation theory Journal of Physical Chemistry A. 102: 3592-3598.  1
1998 Cooper AC, Eisenstein O, Caulton KG. 16-Electron, non-π-stabilized Ir(H)2(H2)(PBu2 tPh)2 + and 18-electron Ir(H)2(H2)2(PBu2 tPh) 2 +: Fluxionality and H/D exchange as independent processes New Journal of Chemistry. 22: 307-309.  1
1998 Spivak GJ, Coalter JN, Oliván M, Eisenstein O, Caulton KG. Osmium converts terminal olefins to carbynes: α-hydrogen migration redox isomers with reversed stability for ruthenium and for osmium Organometallics. 17: 999-1001.  1
1998 Oliván M, Clot E, Eisenstein O, Caulton KG. Isomeric hydrido/vinylidene, MH(halide)(C=CH2)L2, and ethylidyne, M(halide) (C-CH3)L2 (M = Os, Ru; L = phosphine), are energetically similar but not interconverting Organometallics. 17: 897-901.  1
1998 Macgregor SA, Eisenstein O, Whittlesey MK, Perutz RN. A theoretical study of [M(PH3)4] (M = Ru or Fe), models for the highly reactive d8 intermediates [M(dmpe)2] (dmpe = Me2PCH2CH2PMe2). Zero activation energies for addition of CO and oxidative addition of H2 Journal of the Chemical Society - Dalton Transactions. 291-300.  1
1998 Maseras F, Eisenstein O. Opposing steric and electronic contributions in OsCl2H2(PPr3 i)2. A theoretical study of an unusual structure New Journal of Chemistry. 22: 5-9.  1
1997 Clark JR, Pulvirenti AL, Fanwick PE, Sigalas M, Eisenstein O, Rothwell IP. Structural Distortions in Six-Coordinate Adducts of Niobium(V) and Tantalum(V). Inorganic Chemistry. 36: 3623-3631. PMID 11670053  1
1997 Eisenstein O, Getlicherman H, Giessner-Prettre C, Maddaluno J. Does the Mode of Dioxygen Binding to Dinuclear Copper Complexes Depend on the Spectator Nitrogen-Containing Ligands? An ab Initio Theoretical Study. Inorganic Chemistry. 36: 3455-3460. PMID 11670021  1
1997 Cooper AC, Syreib WE, Eisenstein O, Caulton KG. tert-Butyl is superior to phenyl as an agostic donor to 14-electron Ir(III) Journal of the American Chemical Society. 119: 9069-9070. DOI: 10.1021/ja970763v  1
1997 Kuhlman R, Clot E, Leforestier C, Streib WE, Eisenstein O, Caulton KG. Quantum exchange coupling: A hypersensitive indicator of weak interactions Journal of the American Chemical Society. 119: 10153-10169. DOI: 10.1021/ja970603j  1
1997 Ogasawara M, Huang D, Streib WE, Huffman JC, Gallego-Planas N, Maseras F, Eisenstein O, Caulton KG. RuX(CO)(NO)L2 and Ru(CO)(NO)L2 +: Ru(0) or Ru(II) or in between? Journal of the American Chemical Society. 119: 8642-8651. DOI: 10.1021/ja970563j  1
1997 Huang D, Huffman JC, Bollinger JC, Eisenstein O, Caulton KG. The first η2-CH2Cl2 adduct of Ru(II):[RuH(η2-CH2Cl2)(CO)(P(t)Bu2Me)2][BAr'4] (Ar' = 3,5-C6H3(CF3)2) and its RuH(CO)(P(t)Bu2Me)2 + precursor Journal of the American Chemical Society. 119: 7398-7399. DOI: 10.1021/ja970240n  1
1997 Maseras F, Eisenstein O. A simple algorithm for the assignment of coordination polyhedron to seven-coordinate species New Journal of Chemistry. 21: 961-967.  1
1997 Bosque R, Maseras F, Eisenstein O, Patel BP, Yao W, Crabtree RH. Site Preference Energetics, Fluxionality, and Intramolecular M-H⋯H-N Hydrogen Bonding in a Dodecahedral Transition Metal Polyhydride Inorganic Chemistry. 36: 5505-5511.  1
1997 Patel BP, Wessel J, Yao W, Lee JC, Peris E, Koetzle TF, Yap GPA, Fortin JB, Ricci JS, Sini G, Albinati A, Eisenstein O, Rheingold AL, Crabtree RH. Intermolecular N-H...H-Re interactions involving rhenium polyhydrides New Journal of Chemistry. 21: 413-421.  1
1997 Ujaque G, Maseras F, Eisenstein O. Different van der Waals radii for organic and inorganic halogen atoms: A significant improvement in IMOMM performance Theoretical Chemistry Accounts. 96: 146-150.  1
1997 Heyn RH, Macgregor SA, Nadasdi TT, Ogasawara M, Eisenstein O, Caulton KG. Is π-donation the only way? Unprecedented unsaturated Ru(II) species devoid of π-donor ligands Inorganica Chimica Acta. 259: 5-26.  1
1997 Ogasawara M, Maseras F, Gallego-Planas N, Kawamura K, Ito K, Toyota K, Streib WE, Komiya S, Eisenstein O, Caulton KG. Competition between steric and electronic control of structure in Ru(CO) 2L 2L′ complexes Organometallics. 16: 1979-1993.  1
1997 Huang D, Streib WE, Eisenstein O, Caulton KG. [Ru(Ph)(CO)(PtBu2Me)2]+: A unique 14-electron Ru(II) complex with two agostic interactions Angewandte Chemie - International Edition in English. 36: 2004-2006.  1
1997 Yao W, Eisenstein O, Crabtree RH. Interactions between C-H and N-H bonds and d8 square planar metal complexes: Hydrogen bonded or agostic? Inorganica Chimica Acta. 254: 105-111.  1
1997 Oliván M, Eisenstein O, Caulton KG. New access to vinylidenes from ruthenium polyhydrides Organometallics. 16: 2227-2229.  1
1996 Crabtree RH, Siegbahn PE, Eisenstein O, Rheingold AL, Koetzle TF. A new intermolecular interaction: unconventional hydrogen bonds with element-hydride bonds as proton acceptor. Accounts of Chemical Research. 29: 348-54. PMID 19904922 DOI: 10.1021/ar950150s  1
1996 Gusev DG, Kuhlman RL, Renkema KB, Eisenstein O, Caulton KG. Structure and H(2)-Loss Energies of OsHX(H(2))(CO)L(2) Complexes (L = P(t-Bu)(2)Me, P(i-Pr)(3); X = Cl, I, H): Attempted Correlation of (1)J(H-D), T(1min), and DeltaG(). Inorganic Chemistry. 35: 6775-6783. PMID 11666842  0.56
1996 Gusev DG, Kuhlman RL, Renkema KB, Eisenstein O, Caulton KG. Structure and H2-Loss Energies of OsHX(H2)(CO)L2 Complexes (L = P(t-Bu)2Me, P(i-Pr)3; X = Cl, I, H): Attempted Correlation of 1J(H-D), T1min, and ΔG Inorganic Chemistry. 35: 6775-6783.  1
1996 Ogasawara M, Maseras F, Gallego-Planas N, Streib WE, Eisenstein O, Caulton KG. Unexpected Coexistence of Isomeric Forms and Unusual Structures of Ru(CO)2L3 Inorganic Chemistry. 35: 7468-7469.  1
1996 Eisenstein O. The extended Hückel method : How to use it properly | La méthode Hückel étendue. Comment s'en servir à bon escient Actualite Chimique. 5-9.  1
1992 Eisenstein O, Giessner-Prettre C, Maddaluno J, Stussi D, Weber J. Theoretical study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase. Archives of Biochemistry and Biophysics. 296: 247-55. PMID 1605633 DOI: 10.1016/0003-9861(92)90569-I  1
1986 Volatron F, Eisenstein O. Theoretical study of the conformation of cis carbene-olefin-transition metal complexes: back-donation vs. ligand-ligand interaction. Journal of the American Chemical Society. 108: 2173-9. PMID 22175556 DOI: 10.1021/ja00269a009  1
1980 Hoffmann R, Eisenstein O, Balaban AT. Hypothetical strain-free oligoradicals. Proceedings of the National Academy of Sciences of the United States of America. 77: 5588-92. PMID 16592882  0.44
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