O. Eisenstein

发表

An .eta.4-benzene species mediates acetylene cyclotrimerization

M. Peruzzini, F. Vizza, C. Bianchini, 1991 .

DFT study of CH4 activation by d0 Cl2LnZ (Z = H, CH3) complexes

O. Eisenstein, L. Maron, L. Perrin, 2002 .

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‡

R. Perutz, O. Eisenstein, S. Macgregor, 1998 .

Interactions between CH and NH bonds and d8 square planar metal complexes: hydrogen bonded or agostic?

R. Crabtree, O. Eisenstein, Wenbin Yao, 1997 .

Ligand dependent nature of three possible shapes for a d6 pentacoordinated complex

Y. Jean, O. Eisenstein, 1988 .

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

R. Crabtree, Junyi Chen, O. Eisenstein, 2001 .

Is π-donation the only way? Unprecedented unsaturated Ru(II) species devoid of π-donor ligands

R. Heyn, K. G. Caulton, O. Eisenstein, 1997 .

Aromatic C–H σ-Bond Activation by Ni0, Pd0, and Pt0 Alkene Complexes: Concerted Oxidative Addition to Metal vs Ligand-to-Ligand H Transfer Mechanism

S. Sakaki, Shuwei Tang, O. Eisenstein, 2017 .

Functionalization s. β-elimination in alkane activation: a key role for 16-electron ML5 intermediates

R. Crabtree, O. Eisenstein, 2001 .

π-Bond Character in Metal-Alkyl Compounds for C-H Activation: How, When, and Why?

C. Copéret, C. Gordon, O. Eisenstein, 2018, Journal of the American Chemical Society.

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

C. Copéret, C. Gordon, O. Eisenstein, 2017, ACS central science.

Modelling Me5C5 for reactivity studies in (η5-C5Me5)2Ln–R: full DFT and QM/MM approaches

O. Eisenstein, L. Maron, L. Perrin, 2004 .

DFT studies of some structures and reactions of lanthanides complexes

O. Eisenstein, L. Maron, 2002 .

C-H bond activation in transition metal species from a computational perspective.

O. Eisenstein, E. Clot, David Balcells, 2010, Chemical reviews.

Geminal dehydrogenation of ether and amine C(sp3)H2 groups by electron-rich Ru(II) and Os

K. G. Caulton, O. Eisenstein, H. Gérard, 2002 .

Orbital factors and asymmetric induction

O. Eisenstein, N. Anh, J. Lefour, 1973 .

Computational structure-activity relationships in H2 storage: how placement of N atoms affects release temperatures in organic liquid storage materials.

R. Crabtree, O. Eisenstein, E. Clot, 2007, Chemical communications.

Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide

O. Eisenstein, L. Maron, W. Piers, 2013 .

Conformational complexity of morphine and morphinum in the gas phase and in water. A DFT and MP2 study

O. Eisenstein, David Balcells, H. Møllendal, 2014 .

Reactions of monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: an experimental and computational study.

O. Eisenstein, L. Maron, R. Andersen, 2006, Journal of the American Chemical Society.

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

O. Eisenstein, R. Poteau, C. Raynaud, 2011, Dalton transactions.

Stereoselectivity through a network of non-classical CH weak interactions: a prospective study of a bicyclic organocatalytic scaffold

Heike Fliegl, E. Uggerud, O. Eisenstein, 2014 .

DFT Investigation of the Catalytic Hydromethylation of α-Olefins by Metallocenes. 1. Differences between Scandium and Lutetium in Propene Hydromethylation

O. Eisenstein, L. Maron, T. Tilley, 2006 .

Chemoselectivity in σ bond activation by lanthanocene complexes from a DFT perspective: reactions of Cp2LnR (R = CH3, H, SiH3) with SiH4 and CH3–SiH3

O. Eisenstein, L. Maron, L. Perrin, 2007 .

A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH-, O2-) from a DFT study.

R. Crabtree, O. Eisenstein, C. Raynaud, 2008, Inorganic chemistry.

From the Felkin‐Anh Rule to the Grignard Reaction: an Almost Circular 50 Year Adventure in the World of Molecular Structures and Reaction Mechanisms with Computational Chemistry**

O. Eisenstein, 2022, Israel Journal of Chemistry.

Computed ligand electronic parameters from quantum chemistry and their relation to Tolman parameters, Lever parameters, and Hammett constants.

J. Loch, R. Crabtree, O. Eisenstein, 2001, Inorganic chemistry.

Single but Stronger UO, Double but Weaker UNMe Bonds: The Tale Told by Cp2UO and Cp2UNR

Guofu Zi, O. Eisenstein, L. Maron, 2007 .

Factors Affecting the Strength of N-H.cntdot..cntdot..cntdot.H-Ir Hydrogen Bonds

R. Crabtree, O. Eisenstein, E. Peris, 1995 .

Lone pairs in organic molecules: Energetic and orientational non-equivalence : Stereochemical consequences

L. Salem, Y. Jean, O. Eisenstein, 1974 .

Selectivity of C-H Activation and Competition between C-H and C-F Bond Activation at Fluorocarbons.

R. Perutz, O. Eisenstein, Jessica Milani, 2017, Chemical reviews.

Theoretical studies of SN2 transition states, the alpha effect

H. Schlegel, C. Minot, O. Eisenstein, 1982 .

Do f Electrons Play a Role in the Lanthanide-Ligand Bonds? A DFT Study of Ln(NR2)3; R = H, SiH3

O. Eisenstein, †. A. Laurent Maron, 2000 .

Insights from Computational Studies on d0 Metal‐Catalyzed Alkene and Alkyne Metathesis and Related Reactions

C. Copéret, O. Eisenstein, X. Solans-Monfort, 2015 .

A new intermolecular interaction: unconventional hydrogen bonds with element-hydride bonds as proton acceptor.

T. Koetzle, P. Siegbahn, R. Crabtree, 1996, Accounts of chemical research.

Orbital factors and asymmetric induction

O. Eisenstein, N. Anh, J. Lefour, 1973 .

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

C. Copéret, C. Gordon, O. Eisenstein, 2019, Accounts of chemical research.

Structural Distortions in Six-Coordinate Adducts of Niobium(V) and Tantalum(V).

P. Fanwick, A. Pulvirenti, I. P. Rothwell, 1997, Inorganic chemistry.

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

R. Crabtree, O. Eisenstein, C. Raynaud, 2008, Chemical communications.

C-F and C-H bond activation of fluorobenzenes and fluoropyridines at transition metal centers: how fluorine tips the scales.

R. Perutz, O. Eisenstein, S. Macgregor, 2011, Accounts of chemical research.

Are Strong Gold-Gold Interactions Possible in Main Group XnA(AuPR3)m Molecules?

J. Burdett, O. Eisenstein, W. Schweizer, 1994 .

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

E. A. Quadrelli, J. Basset, O. Eisenstein, 2011 .

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.

C. Copéret, O. Eisenstein, X. Solans-Monfort, 2010, Journal of the American Chemical Society.

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 D2

E. A. Quadrelli, J. Basset, O. Eisenstein, 2009 .

Structure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst, [(SiO)Re(CR)(CHR)(CH2R)], through DFT periodic calculations: silica is just a large siloxy ligand

C. Copéret, J-S Filhol, O. Eisenstein, 2006 .

Outer Sphere Anion Participation Can Modify the Mechanism for Conformer Interconversion in Pd Pincer Complexes

M. Albrecht, R. Crabtree, O. Eisenstein, 2003 .

Simple but Stronger UO, Double but Weaker UNMe Bonds: The Tale Told by Cp 2 UO and Cp 2 UNR.

Guofu Zi, O. Eisenstein, L. Maron, 2007 .

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

R. Crabtree, O. Eisenstein, C. Raynaud, 2009, Chemical communications.

Hypercoordinated HXn+1 radicals for first- and second-row atoms: a valence bond analysis

S. Shaik, O. Eisenstein, G. Ohanessian, 1989 .

Deciphering Selectivity in Organic Reactions: A Multifaceted Problem.

O. Eisenstein, E. Clot, L. Perrin, 2016, Accounts of chemical research.

Transition-metal complexed olefins: how their reactivity toward a nucleophile relates to their electronic structure

R. Hoffmann, O. Eisenstein, 1981 .

Dynamics of silica-supported catalysts determined by combining solid-state NMR spectroscopy and DFT calculations.

R. Schrock, F. Blanc, C. Copéret, 2008, Journal of the American Chemical Society.

Bonding of H2, N2, ethylene, and acetylene to bivalent lanthanide metallocenes: Trends from DFT calculations on Cp2M and Cp*2 M (M = Sm, Eu, Yb) and experiments with Cp*2Yb

O. Eisenstein, L. Maron, L. Perrin, 2003 .

Dynamics on an ab-initio surface for calculating J(HH) NMR exchange coupling: the case of OsH 3 X(PH 3 ) 2

C. Leforestier, M. Pélissier, O. Eisenstein, 1995 .

Coordination and insertion of alkenes and alkynes in Au(III) complexes: nature of the intermediates from a computational perspective.

M. Tilset, O. Eisenstein, A. Nova, 2016, Dalton transactions.

TERT-BUTYL IS SUPERIOR TO PHENYL AS AN AGOSTIC DONOR TO 14-ELECTRON IR(III)

A. Cooper, K. G. Caulton, O. Eisenstein, 1997 .

Theoretical study of the structures of electron-deficient d6 ML5 complexes. Importance of a .pi.-donating ligand

Y. Jean, M. Pélissier, O. Eisenstein, 1992 .

A theoretical study of the possible structures of d6 ML5 complexes

Y. Jean, O. Eisenstein, I. Rachidi, 1990 .

CHARACTERIZATION AND REACTIVITY OF AN UNPRECEDENTED UNSATURATED ZERO-VALENT RUTHENIUM SPECIES : ISOLABLE, YET HIGHLY REACTIVE

K. G. Caulton, O. Eisenstein, K. Folting, 1996 .

The structure of d0 ML6 complexes

S. Kang, T. A. Albright, O. Eisenstein, 1989 .

Computational and Experimental Test of Steric Influence on Agostic Interactions: A Homologous Series for Ir(III)

A. Cooper, F. Maseras, K. G. Caulton, 1999 .

Stereochemical nonrigidity of a chiral rhodium boryl hydride complex: a sigma-borane complex as transition state for isomerization.

Marius V. Câmpian, R. Perutz, A. Whitwood, 2008, Journal of the American Chemical Society.

Validation of the M-C/H-C bond enthalpy relationship through application of density functional theory.

R. Perutz, O. Eisenstein, E. Clot, 2006, Journal of the American Chemical Society.

Electronic structure and delocalization in oligomeric and polymeric dicobalthexacarbonylacetylene complexes

P. Sautet, E. Canadell, O. Eisenstein, 1987 .

Hydrogen for fluorine exchange in CH4-xFx by monomeric [1,2,4-(Me3C)3C5H2]2CeH: experimental and computational studies.

O. Eisenstein, L. Maron, L. Perrin, 2005, Journal of the American Chemical Society.

Hydrogen for Fluorine Exchange in C 6 F 6 and C 6 F 5 H by Monomeric [1,3,4-(Me 3 C) 3 C 5 H 2 ] 2 CeH: Experimental and Computational Studies

O. Eisenstein, L. Maron, L. Perrin, 2005 .

An ab initio SCF + CI study of the SH3 and SF3 radicals

O. Eisenstein, J. Lefour, F. Volatron, 1986 .

Potential Energy Surface of BH4− and Molecular Deformations Induced by an External Cation

J. Dunitz, O. Eisenstein, 1980 .

Electronic control of the stereochemistry of electrophilic and nucleophilic attack on double bonds in 6-membered rings

O. Eisenstein, J. Lefour, J. Klein, 1979 .

How hydrogen bonding affects ligand binding and fluxionality in transition metal complexes: a DFT study on interligand hydrogen bonds involving HF and H2O

R. Crabtree, O. Eisenstein, E. Clot, 2001 .

Outer sphere hydrogenation catalysis

R. Crabtree, O. Eisenstein, 2013 .

18-Electron Os(X)(CHR)(Cl)(CO)L2 (X=H, Cl): not octahedral and metastable?

O. Eisenstein, E. Clot, He′lène Ge′rard, 1999 .

Importance of palladium-carbon bond energies in direct arylation of polyfluorinated benzenes.

R. Perutz, O. Eisenstein, E. Clot, 2010, Dalton transactions.

Hydrofluoroarylation of Alkynes with Ni Catalysts. C–H Activation via Ligand-to-Ligand Hydrogen Transfer, an Alternative to Oxidative Addition

R. Perutz, O. Eisenstein, Stéphanie Halbert, 2012 .

Wittig versus Corey-Chaykovsky Reaction. Theoretical study of the reactivity of phosphonium methylide and sulfonium methylide with formaldehyde

O. Eisenstein, F. Volatron, 1987 .

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.

R. Perutz, O. Eisenstein, E. Clot, 2009, Journal of the American Chemical Society.

Preferential C-binding versus N-binding in imidazole depends on the metal fragment involved.

R. Crabtree, O. Eisenstein, G. Sini, 2002, Inorganic chemistry.

Imidazolium carboxylates as versatile and selective N-heterocyclic carbene transfer agents: synthesis, mechanism, and applications.

Odile Eisenstein, Adelina M. Voutchkova, Eric Clot, 2007, Journal of the American Chemical Society.

Half-sandwich iridium complexes for homogeneous water-oxidation catalysis.

James D. Blakemore, G. Brudvig, C. Incarvito, 2010, Journal of the American Chemical Society.

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

O. Eisenstein, C. Raynaud, T. Tilley, 2014, Journal of the American Chemical Society.

Iridium-catalyzed hydrogenation of N-heterocyclic compounds under mild conditions by an outer-sphere pathway.

Scott J. Miller, N. Hazari, R. Crabtree, 2011, Journal of the American Chemical Society.

Counter-ion effects switch ligand binding from C-2 to C-5 in kinetic carbenes formed from an imidazolium salt and IrH5(PPh3)2

R. Crabtree, O. Eisenstein, E. Clot, 2002 .

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.

Odile Eisenstein, Alceo Macchioni, Eric Clot, 2005, Journal of the American Chemical Society.

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

Christophe Copéret, Odile Eisenstein, C. Copéret, 2017, Angewandte Chemie.

What Makes a Good (Computed) Energy Profile?

Odile Eisenstein, Gregori Ujaque, Agustí Lledós, 2020 .

Are the carbon monoxide complexes of Cp(2)M (M = Ca, Eu, or Yb) carbon or oxygen bonded? An answer from DFT calculations.

O. Eisenstein, L. Maron, L. Perrin, 2002, Journal of the American Chemical Society.

REDUCTION OF KETONES BY SODIUM BOROHYDRIDE IN THE ABSENCE OF PROTIC SOLVENTS. INTER VERSUS INTRAMOLECULAR MECHANISM

O. Eisenstein, M. Kayser, Sonia Eliev, 1983 .

Mechanism of Homogeneous Iridium-Catalyzed Alkylation of Amines with Alcohols from a DFT Study

R. Crabtree, O. Eisenstein, E. Clot, 2008 .

Computational Studies Explain the Importance of Two Different Substituents on the Chelating Bis(amido) Ligand for Transfer Hydrogenation by Bifunctional Cp*Rh(III) Catalysts

David J. Taylor, R. Perutz, S. Duckett, 2014 .

Theoretical study of the conformation of cis carbene-olefin-transition metal complexes: back-donation vs. ligand-ligand interaction.

O. Eisenstein, F. Volatron, 1986, Journal of the American Chemical Society.

The mechanism of N-vinylindole formation via tandem imine formation and cycloisomerisation of o-ethynylanilines.

D. F. Kennedy, A. Willis, O. Eisenstein, 2009, Dalton transactions.

Preparation, X-ray crystal and electronic structure of the novel raft cluster [NbAuH2{C5H4(SiMe3)}2]3

A. Otero, F. Lahoz, J. Burdett, 1990 .

Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates†

O. Eisenstein, E. Clot, C. Raynaud, 2020, Chemical science.

Observing and modelling energetically close α- and β-carbon–hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex

F. Maseras, O. Eisenstein, J. McGrady, 1998 .

A 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

Dejian Huang, K. G. Caulton, O. Eisenstein, 2000 .

NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0 group 4 metal complexes

C. Copéret, C. Gordon, O. Eisenstein, 2018, Proceedings of the National Academy of Sciences.

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].

P. Hitchcock, O. Eisenstein, L. Maron, 2003, Journal of the American Chemical Society.

An Unconventional Intermolecular Three‐Center N–H …︁ H2Re Hydrogen Bond in Crystalline [ReH5(PPh3)3]·indole·C6H6

T. Koetzle, R. Crabtree, A. Albinati, 1995 .

Ion pairing effects in intramolecular heterolytic H2 activation in an Ir(III) complex: a combined theoretical/experimental study

Dong Heon Lee, R. Crabtree, A. Macchioni, 2003 .

Nucleophilic Addition to a Triple Bond; Preliminary ab initio study

J. Dunitz, O. Eisenstein, G. Procter, 1978 .

Oxo vs Imido Alkylidene d0-Metal Species: How and Why Do They Differ in Structure, Activity, and Efficiency in Alkene Metathesis?

C. Copéret, O. Eisenstein, X. Solans-Monfort, 2012 .

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.

A. Fedorov, C. Copéret, C. Gordon, 2017, Journal of the American Chemical Society.

Linear-selective hydroarylation of unactivated terminal and internal olefins with trifluoromethyl-substituted arenes.

J. Hartwig, Joseph S. Bair, O. Eisenstein, 2014, Journal of the American Chemical Society.

Theoretical study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase.

J. Weber, C. Giessner-Prettre, O. Eisenstein, 1992, Archives of biochemistry and biophysics.

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.

O. Eisenstein, E. Clot, S. Dérien, 2003, Journal of the American Chemical Society.

Lanthanoid Complexes: Electronic Structure and H—H, C—H, and Si—H Bond Activation from a DFT Perspective

O. Eisenstein, L. Maron, L. Perrin, 2005 .

Redox-active organometallic Ir complexes containing biphenyl-2,2′-diyl

R. Crabtree, O. Eisenstein, C. Jun, 1993 .

Catecholborane Bound to Titanocene. Unusual Coordination of Ligand σ-Bonds

Xiaoming He, J. Hartwig, F. Maseras, 1996 .

Equilibria between alpha- and beta-agostic stabilized rotamers of secondary alkyl niobium complexes.

F. Maseras, O. Eisenstein, J. McGrady, 2001, Journal of the American Chemical Society.

Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment

O. Eisenstein, W. Jones, E. Clot, 2007, Proceedings of the National Academy of Sciences.

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)

O. Eisenstein, X. Solans-Monfort, 2006 .

Agostic Interactions from a Computational Perspective: One Name, Many Interpretations

O. Eisenstein, E. Clot, 2004 .

Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?

O. Eisenstein, S. Macgregor, L. Perrin, 2015 .

A mechanistic approach to MgCl2 supported stereospecific propene polymerization: A new model of active sites

A. Guyot, O. Eisenstein, R. Spitz, 1995 .

On coupling carbenes and carbynes

R. Hoffmann, O. Eisenstein, C. Wilker, 1982 .

Highly active and robust Cp* iridium complexes for catalytic water oxidation.

James D. Blakemore, Odile Eisenstein, Robert H. Crabtree, 2009, Journal of the American Chemical Society.

Mechanistic investigation of vinylic carbon-fluorine bond activation of perfluorinated cycloalkenes using Cp*2ZrH2 and Cp*2ZrHF

O. Eisenstein, W. Brennessel, W. Jones, 2010 .

Facile C(sp(2))/OR bond cleavage by Ru or Os.

K. G. Caulton, O. Eisenstein, H. Gérard, 2001, Inorganic chemistry.

A comparative study of olefin or acetylene insertion into Ru–H or Os–H of MHCl(CO)(phosphine)2

K. G. Caulton, O. Eisenstein, H. Gérard, 2001 .

The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides

K. I. Goldberg, N. Hazari, M. Tilset, 2018, ACS Catalysis.

CONFORMATIONAL PREFERENCES OF ALKENES IN D6 HEXACOORDINATED COMPLEXES THE PREPARATION, X-RAY CRYSTAL STRUCTURE AND THEORETICAL ANALYSIS OF IRH2(ETA 3- HBPZ*3)(GAMMA 2-COE)

V. Gramlich, O. Eisenstein, M. T. Haward, 1992 .

A NMR, X-ray, and DFT combined study on the regio-chemistry of nucleophilic addition to platinum(II) coordinated terminal olefins

G. Natile, G. Tamasi, R. Cini, 2008 .

Theoretical Studies on the Metathesis Processes, [Tp(PH3)MR(η2‐H ? CH3)] → [Tp(PH3)M(CH3)(η2‐H ? R)] (M=Fe, Ru, and Os; R=H and CH3)

C. Lau, Zhenyang Lin, G. Jia, 2003 .

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.

C. Copéret, A. Poater, O. Eisenstein, 2006, Dalton transactions.

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

O. Eisenstein, L. Maron, L. Perrin, 2003 .

Catalytic hydrosilylation of olefins with organolanthanide complexes: a DFT study. Part II: Influence of the substitution on olefin and silane.

O. Eisenstein, L. Maron, N. Barros, 2010, Dalton transactions.

Catalytic hydrosilylation of olefins with organolanthanides: A DFT study. Part I: Hydrosilylation of propene by SiH4.

O. Eisenstein, L. Maron, N. Barros, 2010, Dalton transactions.

Bond Activations of PhSiH3 by Cp2SmH: A Mechanistic Investigation by the DFT Method

O. Eisenstein, L. Maron, L. Perrin, 2009 .

Some geometrical and electronic features of the intermediate stages of olefin metathesis

R. Hoffmann, O. Eisenstein, A. Rossi, 1981 .

Activation of a coordinated olefin toward nucleophilic attack

Roald Hoffmann, Odile Eisenstein, R. Hoffmann, 1980 .

Multiple structural variants of LnCuI(.mu.-X)2CuILn (n = 1, 2). Influence of halide on a "soft" potential energy surface

G. Soloveichik, K. G. Caulton, O. Eisenstein, 1992 .

From three- to four-coordination in copper(I) and silver(I)

J. Burdett, O. Eisenstein, 1992 .

The Grignard Reaction-Unraveling a Chemical Puzzle.

J. Gauss, M. Cascella, O. Eisenstein, 2020, Journal of the American Chemical Society.

How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran.

M. Cascella, O. Eisenstein, A. Nova, 2017, The journal of physical chemistry. B.

An Experimental−Theoretical Study of the Factors That Affect the Switch between Ruthenium-Catalyzed Dehydrogenative Amide Formation versus Amine Alkylation

R. Crabtree, O. Eisenstein, N. Schley, 2010 .

Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines.

M. Head‐Gordon, E. Bauer, W. Lukens, 2010, Journal of the American Chemical Society.

Decamethylytterbocene complexes of bipyridines and diazabutadienes: multiconfigurational ground states and open-shell singlet formation.

Marc D. Walter, E. Bauer, W. Lukens, 2009, Journal of the American Chemical Society.

Theoretical Studies on the Reaction Mechanism of Metal-Assisted C H Activation

O. Eisenstein, David Balcells, 2013 .

Reactivity of the molecular hydrogen complex [IrH4(PMe2Ph)3]BF4 towards olefins. The origin of stereochemical rigidity of M(PR3)3(olefin)2 species

K. G. Caulton, O. Eisenstein, K. Folting, 1990 .

Mechanistic insights on the stereoselective nucleophilic 1,2-addition to sulfinyl imines.

L. Gundersen, Heike Fliegl, O. Eisenstein, 2014, The Journal of organic chemistry.

Cleaving bonds in CH3OSO2CF3 with [1,2,4-(Me3C)3C5H2]2CeH; an experimental and computational study

O. Eisenstein, L. Maron, R. Andersen, 2013 .

Why Is β-Me Elimination Only Observed in d0 Early Transition Metal Complexes? An Organometallic Hyperconjugation Effect with Consequences for the Termination Step in Ziegler-Natta Catalysis

O. Eisenstein, S. Macgregor, J. H. Teuben, 1994 .

Three- and four-co-ordinate copper(I) complexes: 1:1 and 1:2 1-cyanoguanidine–copper(I) halide adducts

S. A. Jackson, P. Hubberstey, P. Walton, 1994 .

Splitting dioxygen with mesitylcopper(I). An arylcopper(I) intermediate, formed in a coupling reaction, containing two trapped trigonal pyramidally coordinated oxides

O. Eisenstein, S. Jagner, M. Sigalas, 1993 .

Synthesis and structure of "16-electron" rhodium(III) catalysts fortransfer hydrogenation of a cyclic imine: mechanistic implications.

David J. Taylor, R. Perutz, A. Whitwood, 2009, Chemical communications.

Understanding d(0)-olefin metathesis catalysts: which metal, which ligands?

Christophe Copéret, Odile Eisenstein, Albert Poater, 2007, Journal of the American Chemical Society.

Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines

Adelina M. Voutchkova, R. Crabtree, O. Eisenstein, 2007 .

Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift

C. Copéret, C. Gordon, O. Eisenstein, 2018, Chemical science.

RuHX(CO)(PR3)2: Can .nu.CO Be a Probe for the Nature of the Ru-X Bond?

K. G. Caulton, O. Eisenstein, K. Folting, 1994 .

Symmetrical hydrogen bonds in iridium(III) alkoxides with relevance to outer sphere hydrogen transfer.

R. Crabtree, O. Eisenstein, N. Schley, 2012, Inorganic chemistry.

Successive heterolytic cleavages of H2 achieve N2 splitting on silica-supported tantalum hydrides: a DFT proposed mechanism.

E. A. Quadrelli, J. Basset, O. Eisenstein, 2012, Inorganic chemistry.

Transition metal polyhydrides: from qualitative ideas to reliable computational studies.

A. Lledós, F. Maseras, O. Eisenstein, 2000, Chemical reviews.

The Mechanism of Acetylene Cyclotrimerization Catalyzed by the fac-IrP3+ Fragment: The Relationship between Fluxionality and Catalysis

S. A. Jackson, M. Peruzzini, M. Doublet, 1994 .

Alkyne hydrogenation by a dihydrogen complex: synthesis and structure of an unusual iridium-butyne complex

K. G. Caulton, O. Eisenstein, W. E. Streib, 1989 .

RuX(CO)(NO)L2 and Ru(CO)(NO)L2+: Ru(0) or Ru(II) or In Between?

Dejian Huang, F. Maseras, K. G. Caulton, 1997 .

Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)3C5H2]2CeH: experimental and computational studies.

O. Eisenstein, L. Maron, L. Perrin, 2005, Journal of the American Chemical Society.

A double ionic mechanism for the Chapman-like rearrangement of imino-ethers to N-alkylmides, in the solid state or in the melt. Theoretical and experimental evidence

T. Prangé, P. Sautet, O. Eisenstein, 1992 .

Two [1,2,4-(Me3C)3C5H2]2CeH molecules are involved in hydrogenation of pyridine to piperidine as shown by experiments and computations.

O. Eisenstein, L. Perrin, R. Andersen, 2014, Inorganic chemistry.

Why nickel(II) binds CO best in trigonal bipyramidal and square pyramidal geometries and possible consequences for CO dehydrogenase

R. Crabtree, O. Eisenstein, S. Macgregor, 1994 .

Synthesis, structure, and reductive elimination in the series Tp'Rh(PR3)(Ar(F))H; determination of rhodium-carbon bond energies of fluoroaryl substituents.

O. Eisenstein, W. Brennessel, W. Jones, 2010, Dalton transactions.

Computational Evidence of the Importance of Substituent Bulk on Agostic Interactions in Ir(H)2(PtBu2Ph)2

Gregori Ujaque, A. Cooper, F. Maseras, 1998 .

d0 Re-Based Olefin Metathesis Catalysts, Re(⋮CR)(CHR)(X)(Y): The Key Role of X and Y Ligands for Efficient Active Sites

C. Copéret, O. Eisenstein, E. Clot, 2005 .

A comprehensive view of M–H addition across the RCCH bond: frustration culminating in ultimate union

K. G. Caulton, O. Eisenstein, H. Gérard, 2001 .

DFT study of H--H activation by Cp(2) LnH d(0) complexes.

O. Eisenstein, L. Maron, 2001, Journal of the American Chemical Society.

STRUCTURAL AND DYNAMIC PROPERTIES OF OSH2X2L2 (X=CL, BR, I; L=PIPR3) COMPLEXES : INTERCONVERSION BETWEEN REMARKABLE NON-OCTAHEDRAL ISOMERS

H. Berke, K. G. Caulton, O. Eisenstein, 1995 .

Synthesis and properties of [(.eta.-C5H5)Re(NO)(PPh3)(:CHC6H5)]+PF6-: a benzylidene complex that is formed by a stereospecific .alpha.-hydride abstraction, exists as two geometric isomers, and undergoes stereospecific nucleophilic attack

W. Kiel, J. Gladysz, O. Eisenstein, 1982 .

Understanding reactivity trends by structural and theoretical studies of distortions in ground-state reagents

S. A. Jackson, James D. Martin, R. Crabtree, 1991 .

Theoretical study of regioselectivity in nucleophilic addition to unsymmetrical cyclic anhydrides. Intrinsic reactivity and influence of the cation

O. Eisenstein, M. Kayser, 1981 .

Selectivity in C–Cl bond activation of dichloroarenes by photogenerated Cp*Re(CO)2: combined experimental and DFT studies

A. H. Klahn, M. Garland, O. Eisenstein, 2005 .

REACTIONS OF NEW OSMIUM-DIHYDRIDE COMPLEXES WITH TERMINAL ALKYNES : METALLACYCLOPROPENE VERSUS METAL-CARBYNE. INFLUENCE OF THE ALKYNE SUBSTITUENT

E. Gutiérrez‐Puebla, O. Eisenstein, Miguel A. Esteruelas, 1999 .

Facile C(sp2)/O2CR bond cleavage by Ru or Os

Dejian Huang, K. G. Caulton, O. Eisenstein, 2003 .

Nonclassical CH-π supramolecular interactions in artemisinic acid favor a single conformation, yielding high diastereoselectivity in the reduction with diazene.

K. Rossen, R. Chaudret, M. Kurz, 2014, The Journal of organic chemistry.

Mechanistic Studies of the Facile Four-Electron Reduction of Azobenzene at a Single Tungsten Metal Center

P. Fanwick, I. P. Rothwell, O. Eisenstein, 1996 .

Superjacent orbital control. Interpretation of the anomeric effect

L. Salem, R. Hoffmann, W. Hehre, 1973 .

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

O. Eisenstein, C. Raynaud, T. Tilley, 2015, Journal of the American Chemical Society.

Olefin insertion in the Ru–H and Ru–F bonds of pentacoordinated d6 Ru(II) species: a DFT study

O. Eisenstein, H. Gérard, 2003 .

Isomerization of Double and Triple C-C Bonds at a Metal Center

O. Eisenstein, E. Clot, 2002 .

Some structural and electronic properties of MX3 (M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH2) from DFT calculations.

O. Eisenstein, L. Maron, L. Perrin, 2003, Faraday discussions.

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.

N. Hazari, F. Maseras, O. Eisenstein, 2014, Angewandte Chemie.

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

O. Eisenstein, C. Raynaud, B. James, 2020, Inorganic chemistry.

Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d(0) Olefin Metathesis Catalysts.

Stéphanie Halbert, Christophe Copéret, Odile Eisenstein, 2016, Journal of the American Chemical Society.

Factors favoring an M...H-C interaction in metal-methyl complexes. An MO analysis

Y. Jean, O. Eisenstein, 1985 .

Theoretical study of the conformations of cis carbene-acetylene transition metal complexes

B. Maouche, Y. Jean, O. Eisenstein, 1988 .

Molecular graphics investigation of the addition of nucleophiles to (η4:butadiene) M(CO)3 complexes (M=Fe,Co+)

O. Eisenstein, J. Weber, Pierre-Yves Morgantini, 1992 .

Carbon monoxide activation via O-bound CO using decamethylscandocinium-hydridoborate ion pairs.

O. Eisenstein, L. Maron, W. Piers, 2012, Journal of the American Chemical Society.

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

O. Eisenstein, C. Raynaud, T. Tilley, 2018, ACS Catalysis.

A well-defined, silica-supported tungsten imido alkylidene olefin metathesis catalyst

R. Schrock, W. Lukens, C. Copéret, 2006 .

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

O. Eisenstein, E. Clot, 1998 .

Reaction of molecular hydrogen (H2) with chlorohydridoiridium phosphines IrHCl2P2 (P = PPr-iso3 or PBu-tert2Ph): stereoelectronic control of the stability of molecular H2 transition metal complexes

J. Eckert, V. Bakhmutov, A. Albinati, 1993 .

Cp* Iridium Precatalysts for Selective C–H Oxidation via Direct Oxygen Insertion: A Joint Experimental/Computational Study

A. R. Parent, R. Crabtree, O. Eisenstein, 2012 .

Quantum Exchange Coupling: A Hypersensitive Indicator of Weak Interactions

C. Leforestier, K. G. Caulton, O. Eisenstein, 1997 .

Distinct structures for ruthenium and osmium hydrido halides: Os(H)3X(PiPr3)2 (X = Cl, Br, I) are nonoctahedral classical trihydrides with exchange coupling

K. G. Caulton, O. Eisenstein, D. Gusev, 1994 .

Theoretical analysis of bonding in monomeric and polymeric C5H5M compounds

E. Canadell, O. Eisenstein, J. Rubio, 1984 .

Theoretical analysis of the addition of nucleophiles to (.eta.4-diene)MLn complexes

P. Sautet, K. Nicholas, O. Eisenstein, 1987 .

Electronic origin of the thermochromic effect in 2,2',5,5'-tetramethylbistibole

R. Hoffmann, M. Whangbo, E. Canadell, 1982 .

An attractive cis-effect of hydride on neighbor ligands: experimental and theoretical studies on the structure and intramolecular rearrangements of Fe(H)2(.eta.2-H2)(PEtPh2)3

Thomas F. Koetzle, John C. Huffman, Odile Eisenstein, 1990 .

Solid‐State and Solution Structures of [{NW(OC(CH3)2CF3)3}3] and Factors Favoring the Metathesis of CN and WW Triple Bonds in Reactions Involving Organic Nitriles and Ditungsten Hexaalkoxides

M. Chisholm, O. Eisenstein, F. Lemoigno, 1995 .

Metal alkoxides. Models for metal oxides. 18. Structure, bonding and dynamic behavior of bis(.eta.2-ethylene)hexakis(neopentoxy)ditungsten. Studies of the reversible addition of carbon-carbon double bonds to a tungsten-tungsten triple bond

M. Chisholm, O. Eisenstein, J. Huffman, 1992 .

An oscillating C2(2-) unit inside a copper rectangle.

Hongzhe Sun, V. Yam, F. Maseras, 2003, Chemical communications.

A novel coordination mode for oxygen: preparation and properties of (NBun4)2[V4O(edt)2Cl8] containing a square-planar oxide bridge

G. Christou, O. Eisenstein, J. Huffman, 1989 .

A Novel Coordination Mode for Oxygen: Preparation and Properties of (NBu4)2(V4O(edt)2Cl8) Containing a Square-Planar Oxide Bridge.

G. Christou, O. Eisenstein, J. Huffman, 1990 .

Experimental and DFT Computational Study of β-Me and β-H Elimination Coupled with Proton Transfer: From Amides to Enamides in Cp*2MX (M = La, Ce)

O. Eisenstein, L. Perrin, R. Andersen, 2017 .

Generation and structural characterization of a gold(III) alkene complex.

W. Kaminsky, K. I. Goldberg, M. Tilset, 2013, Angewandte Chemie.

Hydride Is Not a Spectator Ligand in the Formation of Hydrido Vinylidene from Terminal Alkyne and Ruthenium and Osmium Hydrides: Mechanistic Differences

K. G. Caulton, O. Eisenstein, E. Clot, 1998 .

The origin of structural variety of alkyne complexes of d8 metals. An example of structural isomerism

S. A. Jackson, K. G. Caulton, C. Chardon, 1990 .

Understanding structural and dynamic properties of well-defined rhenium-based olefin metathesis catalysts, Re(≡CR)(=CHR)(X)(Y), from DFT and QM/MM calculations

C. Copéret, O. Eisenstein, E. Clot, 2005 .

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

A. H. Klahn, R. Perutz, O. Eisenstein, 2003 .

Neutron structure and inelastic-neutron-scattering and theoretical studies of molybdenum complex Mo(CO)(H2)[(C6D5)2PC2H4P(C6D5)2]2.cntdot.4.5C6D6, a complex with an extremely low barrier to hydrogen rotation. Implications on the reaction coordinate for H-H cleavage to dihydride

G. K. Khalsa, S. A. Jackson, C. Unkefer, 1993 .

Preparation, x-ray molecular structure, and electronic structure of the first 16-electron ruthenium dihydrogen complexes RuH(H2)X(PCy3)2

José A López, S. A. Jackson, F. Lahoz, 1991 .

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

A. H. Klahn, R. Perutz, C. Higgitt, 2001 .

PI -STABILIZED, YET REACTIVE, HALF-SANDWICH CP*RU(PR3)X COMPOUNDS : SYNTHESIS, STRUCTURE, AND BONDING

S. A. Jackson, James D. Martin, K. G. Caulton, 1995 .

Borate anion (B11H14-): a nido cage with no hydrogen...hydrogen interaction

A. Siedle, R. Crabtree, K. Zilm, 1993 .

Heterolytic dihydrogen activation in an iridium complex with a pendant basic group

R. Crabtree, O. Eisenstein, E. Clot, 1999 .

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

M. Chisholm, O. Eisenstein, K. Folting, 1999 .

Polynuclear metal hydrido alkoxides. Preparation and characterization of Mo4(µ-H)3(OBut)7(HNMe2) and [K(18-crown-6)][Mo4(µ4-H)(OR)12] (R = Pri or CH2But)

M. Chisholm, O. Eisenstein, T. Budzichowski, 1998 .

Entropy Explained: The Origin of Some Simple Trends

O. Eisenstein, L. Watson, 2002 .

Modulation of reactivity and stereochemistry of substrate binding by the group X in RuHX(CO)(P-tert-Bu2Me)2

K. G. Caulton, O. Eisenstein, M. Sigalas, 1993 .

Five-coordinate bent metallocenes. Structure and dynamics of bis(.eta.-cyclopentadienyl)chloro(N,N-dialkyldithiocarbamato)zirconium(IV) complexes

O. Eisenstein, R. C. Fay, M. Silver, 1983 .

Structure, Bonding, and Reactivity of Organoaluminum Molecular Species: A Computational Perspective

O. Eisenstein, H. Gérard, 2017 .

FOUR-ELECTRON REDUCTION OF DIAZO COMPOUNDS AT A SINGLE TUNGSTEN METAL CENTER : A THEORETICAL STUDY OF THE MECHANISM

F. Maseras, I. P. Rothwell, O. Eisenstein, 1998 .

Cerium masquerading as a group 4 element: synthesis, structure and computational characterisation of [CeCl(N(SiMe3)2)3].

P. Hitchcock, O. Eisenstein, L. Maron, 2001, Chemical communications.

Bridging Silyl Groups in σ-Bond Metathesis and [1,2]-Shifts. Experimental and Computational Study of the Reaction between Cerium Metallocenes and MeOSiMe3†

O. Eisenstein, L. Maron, R. Andersen, 2010 .

A Theoretical Study of Models for X2Y2 Zintl Ions

Enric Canadell, Philippe Sautet, Ernest R. Davidson, 1989 .

CP CO(P4)CP CO)2(MU -CO) (CP =ETA 5-C5H3TBU2) : A COMPLEX WITH A P4 UNIT ON THE WAY TO A P1 AND A P3 LIGAND

M. Chisholm, M. Scheer, O. Eisenstein, 1995 .

Synthesis, Unusual Trigonal Prismatic Geometry, and Theoretical Study of the Homoleptic Tris-(2,2'-biphosphinine) Complexes of Chromium, Molybdenum, and Tungsten

P. Rosa, O. Eisenstein, P. Floch, 1998 .

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

O. Eisenstein, L. Maron, L. Perrin, 2010, Angewandte Chemie.

[Ru(Ph)(CO)(PtBu2Me)2]+: A Unique 14-Electron Ru11 Complex with Two Agostic Interactions†

Dejian Huang, K. G. Caulton, O. Eisenstein, 1997 .

Site Preference Energetics, Fluxionality, and Intramolecular M−H···H−N Hydrogen Bonding in a Dodecahedral Transition Metal Polyhydride†

R. Crabtree, F. Maseras, O. Eisenstein, 1997 .

Synthesis, Structure, and Bonding of [CpCoW2(OCH2tBu)6], and Comments on the Combining Properties of CO and CpCo

M. Chisholm, O. Eisenstein, W. E. Streib, 1992 .

Osmium Converts Terminal Olefins to Carbynes: α-Hydrogen Migration Redox Isomers with Reversed Stability for Ruthenium and for Osmium

K. G. Caulton, O. Eisenstein, J. N. Coalter, 1998 .

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

G. Brudvig, R. Crabtree, Jonathan F. Hull, 2010, Journal of the American Chemical Society.

Metallacyclobutanes from Schrock-Type d0 Metal Alkylidene Catalysts: Structural Preferences and Consequences in Alkene Metathesis

C. Copéret, O. Eisenstein, X. Solans-Monfort, 2015 .

Metal fragment isomerisation upon grafting a d(2) ML4 perhydrocarbyl Os complex on a silica surface: origin and consequence.

F. Blanc, C. Copéret, O. Eisenstein, 2009, Dalton transactions.

R-Group reversal of isomer stability for RuH(X)L2(CCHR) s. Ru(X)L2(CCH2R): access to four-coordinate ruthenium carbenes and carbynes

K. G. Caulton, O. Eisenstein, J. N. Coalter, 2000 .

35Cl pure quadrupole resonance in acetylated glycopyranosyl chlorides. Relation between chlorine nuclear quadrupole coupling constant and molecular conformation

O. Eisenstein, S. David, L. Guibé, 1973 .

(35)CL PURE QUADRUPOLE RESONANCE IN ACETYLATED GLYCOPYRANOSYL CHLORIDES, RELATION BETWEEN CHLORINE NUCLEAR QUADRUPOLE COUPLING CONSTANT AND MOLECULAR CONFORMATION

O. Eisenstein, S. David, L. Guibé, 1973 .

Valence bond analysis of hypervalent sulphur compounds

O. Eisenstein, F. Volatron, 1986 .

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.

C. Copéret, A. Leduc, J. Basset, 2008, Journal of the American Chemical Society.

A theoretical study of the formation and reactivity of substituted cyclohexadienyliron complexes. The structures and reactivities of tricarbonyl(2-methoxycyclohexadienyl)iron cation and tricarbonyl(1-methyl-4-methoxycyclohexadienyl)iron cation and tricarbonyl(1-methyl-4-methoxycyclohexadienyl)iron c

O. Eisenstein, W. Butler, A. J. Pearson, 1984 .

Selectivity in the C–H Activation Reaction of CH3OSO2CH3 with [1,2,4-(Me3C)3C5H2]2CeH or [1,2,4-(Me3C)3C5H2][1,2-(Me3C)2-4-(Me2CCH2)C5H2]Ce: To Choose or Not To Choose

O. Eisenstein, L. Maron, R. Andersen, 2012 .

Theoretical study of borohydride addition to formaldehyde. A one-step, nonsynchronous transition state

H. Schlegel, O. Eisenstein, M. Kayser, 1982 .

NEW TYPES OF HYDROGEN BONDS

Odile Eisenstein, Robert H. Crabtree, Eduardo Peris, 1998 .

Defluorination of perfluoropropene using Cp*2ZrH2 and Cp2ZrHF: a mechanism investigation from a joint experimental-theoretical perspective.

O. Eisenstein, W. Jones, E. Clot, 2004, Journal of the American Chemical Society.

Inertness of the Aryl−F Bond toward Oxidative Addition to Osmium and Rhodium Complexes: Thermodynamic or Kinetic Origin?

R. Perutz, S. Fantacci, F. Maseras, 1998 .

Interaction between d6 ML5 metal fragments and hydrogen: .eta.2-H2 vs. dihydride structure

Odile Eisenstein, B. Maouche, B. Maouche, 1986 .

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

James D. Blakemore, G. Brudvig, R. Crabtree, 2009, Dalton transactions.

Intermolecular C−H···O and C−H···π Interactions in the Chloroform Solvate (CH3)3Si−C⋮C−C⋮C−Si(OCH2CH2)3N·2CHCl3: Crystallographic, Spectroscopic, and DFT Studies

F. Carré, O. Eisenstein, F. Dahan, 2001 .

Different van der Waals radii for organic and inorganic halogen atoms: a significant improvement in IMOMM performance

Gregori Ujaque, F. Maseras, O. Eisenstein, 1997 .

Opposing steric and electronic contributions in OsCl2H2(PPr3i)2. A theoretical study of an unusual structure

F. Maseras, O. Eisenstein, 1998 .

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)

R. Crabtree, Gregori Ujaque, A. Rheingold, 1998 .

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.

R. Crabtree, Junyi Chen, O. Eisenstein, 2004, Journal of the American Chemical Society.

Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects

S. Ispas, O. Eisenstein, C. Raynaud, 2018 .

Simple prediction of regiospecificity in Diels–Alder reactions

O. Eisenstein, N. Anh, J. Lefour, 1971 .

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().

K. G. Caulton, O. Eisenstein, D. Gusev, 1996, Inorganic chemistry.

OSH5(PME2PH)3+ : STRUCTURE, REACTIVITY, AND ITS USE AS A CATALYST PRECURSOR FOR OLEFIN HYDROGENATION AND HYDROFORMYLATION

T. Koetzle, A. Albinati, K. G. Caulton, 1994 .

Extremely low barrier to rotation of dihydrogen in the complex IrClH[sub 2]([eta][sup 2]-H[sub 2])(P[sup i]Pr[sub 3])[sub 2]

J. Eckert, C. Jensen, O. Eisenstein, 1993 .

Energetics of C-H bond activation of fluorinated aromatic hydrocarbons using a [Tp'Rh(CNneopentyl)] complex.

O. Eisenstein, W. Jones, E. Clot, 2009, Journal of the American Chemical Society.

Deviation from the ideal octahedral field vs. alkyl distortion in d0 metal-alkyl complexes: a MO study

Y. Jean, O. Eisenstein, A. Demolliens, 1986 .

Structures of d4 MH3X: a computational study of the influence of the metal and the ligands.

O. Eisenstein, C. Raynaud, A. Poblador-Bahamonde, 2012, Inorganic chemistry.

Hydrazine N-N Bond Cleavage over Silica-Supported Tantalum-Hydrides.

E. A. Quadrelli, O. Eisenstein, M. Taoufik, 2015, Inorganic chemistry.

Dinitrogen Dissociation on an Isolated Surface Tantalum Atom

E. A. Quadrelli, A. Lesage, L. Emsley, 2007, Science.

DFT modeling of ligands in lanthanide chemistry: Is Ln[N(SiH3)2]3 a model for Ln[N(SiMe3)2]3?

O. Eisenstein, L. Maron, 2001 .

Comparison of α CH and CF activation in alkyl transition metal complexes: a DFT and CASSCF study

E. Davidson, O. Eisenstein, H. Gérard, 2002 .

Zirconocene-Mediated Selective C-C Bond Cleavage of Strained Carbocycles: Scope and Mechanism.

I. Marek, O. Eisenstein, L. Perrin, 2018, Journal of Organic Chemistry.

Synthesis, X‐ray and Electronic Structure of Trinickel Tetradecker Sandwich Complexes {(η5‐C5H5)Ni[μ,η5‐(CR1)2(BR2)2CR3]}2Ni

O. Eisenstein, H. Pritzkow, W. Siebert, 1993 .

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.

O. Eisenstein, L. Maron, R. Andersen, 2010, Dalton transactions.

Solid-State 19F NMR Chemical Shift in Square-Planar Nickel–Fluoride Complexes Linked by Halogen Bonds

M. Cascella, R. Perutz, O. Eisenstein, 2023, Inorganic chemistry.

X-Ray and Theoretical Study of Cyclophane-tetracyanoethylene Charge Transfer Complexes

A. Renault, E. Canadell, O. Eisenstein, 1988 .

New Access to Vinylidenes from Ruthenium Polyhydrides

K. G. Caulton, O. Eisenstein, M. Oliván, 1997 .

Isolable, Unsaturated Ru(0) in Ru(CO)2(PtBu2Me)2: Not Isostructural with Rh(I) in Rh(CO)2(PR3)2+

K. G. Caulton, O. Eisenstein, K. Folting, 1995 .

Structural variants of tetranuclear L4Cu4X4. Influence of L on the coordination mode of copper(I)

O. Eisenstein, E. Clot, S. Jagner, 1992 .

Regio- and stereoselectivity of chiral binaphthyl reductive aminoalkylation. Rotational conformation and electron distribution of alkali-metal biarylides

O. Eisenstein, M. Tordeux, J. Mazaleyrat, 1977 .

Wittig vs. Corey-Chaykovsky Reaction. A Theoretical Study of the Reactivity of Phosphonium Methylide and Sulfonium Methylide with Formaldehyde.

O. Eisenstein, F. Volatron, 1987 .

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?

O. Eisenstein, L. Maron, N. Barros, 2006, Dalton transactions.

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).

C. Lau, G. Jia, O. Eisenstein, 2003, Chemistry.

Transition Metal Polyhydrides: From Quantitative Ideas to Reliable Computational Studies

A. Lledós, F. Maseras, O. Eisenstein, 2000 .

Hydrides and Hydrogen Bonding

R. Crabtree, O. Eisenstein, E. Clot, 2001 .

Characterization of PtH3(PtBu3)2+ as the First Dihydrogen Complex of d8, Pt(II)

K. G. Caulton, O. Eisenstein, D. Gusev, 1994 .

Tungsten(6+) Tris(pinacolate): Structure and Comments on the Preference for an Octahedral Geometry Relative to Trigonal Prismatic (D3h) for a d0 Complex in the Presence of Strong .pi.-Donor Ligands

I. Parkin, M. Chisholm, O. Eisenstein, 1994 .

Influence of a cis hydride on a coordinated molecular hydrogen ligand cis hydride, Ab initio calculations

M. Pélissier, O. Eisenstein, J. Riehl, 1992 .

Conformation of hydrogen molecule on dinuclear complexes: attractive effect of a cis hydride

S. A. Jackson, O. Eisenstein, 1990 .

Long-range interaction between nonbonded hydrides : attractive in the case of transition metals ?

S. A. Jackson, O. Eisenstein, 1990 .

Facile olefin hydrogenation with an osmium dihydrogen complex

S. A. Jackson, K. G. Caulton, O. Eisenstein, 1989 .

16-Electron, non-π-stabilized Ir(H)2(H2)(PBu2tPh)2+ and 18-electron Ir(H)2(H2)2(PBu2tPh)2+: fluxionality and H/D exchange as independent processes

A. Cooper, K. G. Caulton, O. Eisenstein, 1998 .

INTERMOLECULAR N-H...H-RE INTERACTIONS INVOLVING RHENIUM POLYHYDRIDES

R. Crabtree, A. Albinati, A. Rheingold, 1997 .

C-H ACTIVATION REACTIONS BY YTTRIUM AND LUTETIUM HYDRIDE COMPLEXES - H/D EXCHANGE VS METALATION OF HYDROCARBONS - IMPORTANCE OF THE HYBRIDIZATION STATE AT THE ALPHA-CARBON

O. Eisenstein, S. Macgregor, J. H. Teuben, 1995 .

Intermolecular ReH·HX hydrogen bonding (X N, C) involving ReH5(PPh3)3

R. Crabtree, O. Eisenstein, Wenbin Yao, 1998 .

2,6-iPr-C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties†

A. Poater, O. Eisenstein, E. Clot, 2006 .

CF4 defluorination by Cp2Ln-H: a DFT study

O. Eisenstein, L. Maron, L. Perrin, 2003 .

CARBENE COMPLEXES FROM OLEFINS, USING RUHCL(PIPR3)2. INFLUENCE OF THE OLEFIN SUBSTITUENT

E. Davidson, K. G. Caulton, O. Eisenstein, 1998 .

Coordinated carbenes from electron-rich olefins on RuHCl(PPr3i)2

E. Davidson, K. G. Caulton, O. Eisenstein, 2000 .

Structure and stability of one-dimensional (MX2)n polymers. A band structure analysis

E. Canadell, O. Eisenstein, 1983 .

DFT Investigation of the Catalytic Hydromethylation of Olefins by Scandocenes. 2. Influence of the Ansa Ligand on Propene and Isobutene Hydromethylation

O. Eisenstein, L. Maron, T. Tilley, 2008 .

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

O. Eisenstein, C. Raynaud, T. Tilley, 2014, Journal of the American Chemical Society.

Geometrically Distorted and Redox-Active Organometallic Iridium Complexes Containing Biphenyl-2,2'-diyl

R. Crabtree, O. Eisenstein, C. Jun, 1995 .

Computational Catalysis: A Land of Opportunities

O. Eisenstein, S. Shaik, 2022, Topics in Catalysis.

Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran

M. Cascella, O. Eisenstein, Abril C. Castro, 2023, Journal of the American Chemical Society.

The Bond Between CO and Cp?3U in Cp?3U(CO) involves Backbondingfrom the Cp'3U Ligand-based Orbitals of ?pi-Symmetry, where Cp' Represents a Substituted Cyclopentadienyl Ligand.

O. Eisenstein, L. Maron, R. Andersen, 2009 .

Modeling C5H5 with atoms or effective group potential in lanthanide complexes: Isolobality not the determining factor

O. Eisenstein, R. Poteau, L. Maron, 2002 .

[K([18]crown‐6)]+ [Mo4(μ4‐H) (OCH2tBu)12]−, the First Alkoxidohydrido Cluster of Molybdenum, Evidence for a Rare, if not the First, Example of a μ4‐Hydride

M. Chisholm, O. Eisenstein, T. Budzichowski, 1994 .

Half-sandwich iridium complexes for homogeneous water-oxidation catalysis.

James D. Blakemore, C. Incarvito, R. Crabtree, 2010, Journal of the American Chemical Society.

Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines.

Marc D. Walter, M. Head‐Gordon, E. Bauer, 2010, Journal of the American Chemical Society.

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.

A. Lledós, M. Besora, F. Maseras, 2002, Inorganic chemistry.

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

C. Copéret, C. Gordon, O. Eisenstein, 2017, Angewandte Chemie.

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.

A. Fedorov, C. Copéret, C. Gordon, 2017, Journal of the American Chemical Society.

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

James D. Blakemore, R. Crabtree, O. Eisenstein, 2009, Dalton transactions.

Synthesis, structure, and reductive elimination in the series Tp'Rh(PR3)(Ar(F))H; determination of rhodium-carbon bond energies of fluoroaryl substituents.

O. Eisenstein, W. Brennessel, W. Jones, 2010, Dalton transactions.

Bond energy M-C/H-C correlations: dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents.

R. Perutz, M. Besora, F. Maseras, 2003, Chemical communications.