Rechercher

Sur ce site

Sur le Web du CNRS


Accueil du site > Personnel > Permanents > Odile EISENSTEIN

Page Personnelle de Odile EISENSTEIN

Directrice de Recherche Classe Exceptionnelle - CNRS
Catalyse et Interfaces

Institut Charles GERHARDT - CNRS 5253
Université Montpellier 2 - Bât.15 - CC 1501
Place Eugène Bataillon
34 095 Montpellier Cedex 5

Contact : Odile.Eisenstein@univ-montp2.fr

Publications
Conférences Invitées
Communications orales

Parcours

1977 Thèse d’Etat Université Paris Sud. Directeurs Lionel Salem et Nguyen Trong Anh
1978 Post-doc ETH Zürich (J. Dunitz) et Université de Cornell (Roald Hoffmann)
1996 Montpellier 2

CV détaillé


Thèmes de Recherche


Articles dans des revues à comité de lecture

  • David Balcells, Eric Clot, Odile Eisenstein, Ainara Nova and Lionel Perrin
    Deciphering Selectivity in Organic Reactions: A Multifaceted Problem,
    Acc. Chem. Res. 2016, 49, 1070-1078
  • David Balcells, Odile Eisenstein, Mats Tilset and Ainara Nova
    Coordination and insertion of alkenes and alkynes in AuIII complexes: nature of the intermediates from a computational perspective,
    Dalton Trans. 2016, 45, 5504-5513
  • Stéphanie Halbert, Christophe Copéret, Christophe Raynaud and Odile Eisenstein
    Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts,
    J. Am. Chem. Soc. 2016, 138, 2261-2272
  • Hong-Peng Jia, Eric Gouré, Xavier Solans-Monfort, Jessica Llop Castelbou, Catherin Chow, Mostafa Taoufik, Odile Eisenstein and Elsje Alessandra Quadrelli
    Hydrazine N−N Bond Cleavage over Silica-Supported TantalumHydrides,
    Inorg. Chem. 2015, 54, 11648-11659
  • Jens H. Aasheim, Heike Fliegl, Einar Uggerud, Tore Bonge-Hansen and Odile Eisenstein
    Stereoselectivity through a network of non-classical CH weak interactions: a prospective study of a bicyclic organocatalytic scaffold,
    New J. Chem. 2014, 38, 5975-5982
  • Hsueh-Ju Liu, Clark Landis, Christophe Raynaud, Odile Eisenstein and Don T. Tilley
    Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes,
    J. Am. Chem. Soc. 2015, 137, 9186-9194
  • Xavier Solans-Monfort, Christophe Copéret and Odile Eisenstein
    Metallacyclobutanes from Schrock-Type d0 Metal Alkylidene Catalysts: Structural Preferences and Consequences in Alkene Metathesis,
    Organometallics 2015, 34, 1668-1680
  • Alexandre Vasseur, Lionel Perrin, Odile Eisenstein and Ilan Marek
    Remote functionalization of hydrocarbons with reversibility enhanced stereocontrol,
    Chem. Sci. 2015, 6, 2770-2776
  • Hsueh-ju Liu, Julie Guihaumé, Thomas Davin, Christophe Raynaud, Odile Eisenstein and Don T. Tilley
    1,2-Hydrogen Migration to a Saturated Ruthenium Complex via Reversal of Electronic Properties for Tin in a Stannylene-to-Metallostannylene Conversion,
    J. Am. Chem. Soc. 2014, 136, 13991-13994
  • Joseph S. Bair, York Schramm, Alexey G. Sergeev, Eric Clot, Odile Eisenstein and John F. Hartwig
    Linear-Selective Hydroarylation of Unactivated Terminal and Internal Olefins with Trifluoromethyl-Substituted Arenes,
    J. Am. Chem. Soc. 2014, 136, 13098-13101
  • Hsueh-ju Liu, Christophe Raynaud, Odile Eisenstein and Don T. Tilley
    Cyclometalated N-Heterocyclic Carbene Complexes of Ruthenium for Access to Electron-Rich Silylene Complexes That Bind the Lewis Acids CuOTf and AgOTf.,
    J. Am. Chem. Soc. 2014, 136, 11473-11482
  • Ainara Nova, David J. Taylor, A. John Blacker, Simon B. Duckett, Robin N. Perutz and Odile Eisenstein
    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 2014, 33, 3433-3442
  • Lionel Perrin, Evan L. Werkema, Odile Eisenstein and Richard A Andersen
    Two [1,2,4-(Me3C)3-C5H2]2CeH molecules are involved in hydrogenation of pyridine to piperidine as shown by experiments and computations,
    Inorg. Chem. 2014, 53, 6361-6373
  • Harald Møllendal, David Balcells, Odile Eisenstein, Linda Syversen and Suissa Michal Rachel
    Conformational complexity of morphine and morphinum in the gas phase and in water. A DFT and MP2 study,
    RSC Adv. 2014, 4, 24729-24735
  • Bertrand Castro, Robin Chaudret, Gino Ricci, Michael Kurz, Philippe Ochsenbein, Gerhard Kretzschmar, Volker Kraft, Kai Rossen and Odile Eisenstein
    Nonclassical CH--π Supramolecular Interactions in Artemisinic Acid Favor a Single Conformation, Yielding High Diastereoselectivity in the Reduction with Diazene,
    J. Org. Chem. 2014, 79, 5939-5947
  • Martin Hennum, Heike Fliegl, Lise-lotte Gundersen and Odile Eisenstein
    Mechanistic Insights on the Stereoselective Nucleophilic 1,2- Addition to Sulfinyl Imines,
    J. Org. Chem. 2014, 79, 2514-2521
  • Ainara Nova, Hee-Won Suh, Timothy J. Schmeier, Louise M. Guard, Odile Eisenstein, Nilay Hazari and Feliu Maseras
    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,
    Angew. Chem. Int. Ed. 2014, 53, 1103-1108
  • Andreas Berkefeld, Warren E. Piers, Masood Parvez, Ludovic Castro, Laurent Maron and Odile Eisenstein
    Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide,
    Chem. Sci. 2013, 4, 2152-2162
  • Eirin Langseth, Margaret l. Scheuermann, David Balcells, Werner Kaminsky, Karen i. Goldberg, Odile Eisenstein, Richard N. Heyn and Mats Tilset
    Generation and Structural Characterization of a Gold(III) Alkene Complex,
    Angew. Chem. Int. Ed. 2013, 52, 1660-1663
  • Odile Eisenstein and Robert H. Crabtree
    Outer sphere hydrogenation catalysis,
    New J. Chem. 2013, 37, 21-27
  • Evan L. Werkema, Ludovic Castro, Laurent Maron, Odile Eisenstein and Richard A Andersen
    Cleaving bonds in CH3OSO2CF3 with [1,2,4-(Me3C)3C5H2]2CeH; an experimental and computational study,
    New J. Chem. 2013, 37, 132-142
  • Nathan D. Schley, Stéphanie Halbert, Christophe Raynaud, Odile Eisenstein and Robert H. Crabtree
    Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer,
    Inorg. Chem. 2012, 51, 12313-12323
  • Xavier Solans-Monfort, Christophe Copéret and Odile Eisenstein
    Oxo vs Imido Alkylidene d0-Metal Species, How and Why Do They Differ in Structure, Activity, and Efficiency in Alkene Metathesis?,
    Organometallics 2012, 31, 6812-6822
  • Andreas Berkefeld, Warren E. Piers, Masood Parvez, Ludovic Castro, Laurent Maron and Odile Eisenstein
    Carbon Monoxide Activation via O-Bound CO Using Decamethylscandocinium-Hydridoborate Ion Pairs,
    J. Am. Chem. Soc. 2012, 134, 10843-10851
  • Xavier Solans-Monfort, Catherine Chow, Eric Gouré, Yasemin Kaya, Jean-Marie Basset, Mostafa Taoufik, Elsje Alessandra Quadrelli and Odile Eisenstein
    Successive Heterolytic Cleavages of H2 Achieve N2 Splitting on Silica-Supported Tantalum Hydrides, A DFT Proposed Mechanism,
    Inorg. Chem. 2012, 51, 7237-7249
  • Amalia Poblador-Bahamonde, Christophe Raynaud and Odile Eisenstein
    Structures of d4 MH3X, a Computational Study of the Influence of the Metal and the Ligands,
    Inorg. Chem. 2012, 51, 5705-5715
  • Julie Guihaume, Stéphanie Halbert, Odile Eisenstein and Robin N. Perutz
    Hydrofluoroarylation of Alkynes with Ni Catalysts. C-H Activation via Ligand-to-Ligand Hydrogen Transfer, an Alternative to Oxidative Addition,
    Organometallics 2012, 31, 1300-1314
  • Evan L. Werkema, Ludovic Castro, Laurent Maron, Odile Eisenstein and Richard A Andersen
    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,
    Organometallics 2012, 31, 870-881
  • Meng Zhou, David Balcells, Alexander R. Parent, Robert H. Crabtree and Odile Eisenstein
    Cp* Iridium Precatalysts for Selective C-H Oxidation via Direct Oxygen Insertion, A Joint Experimental/Computational Study,
    ACS Catal. 2012, 2, 208-218
  • Amalia Poblador-Bahamonde, Romuald Poteau, Christophe Raynaud and Odile Eisenstein
    DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes. Searching for trends and accurate values.,
    Dalton Trans. 2011, 40, 11321-11326
  • Graham E. Dobereiner, Ainara Nova, Nathan D. Schley, Nilay Hazari, Scott J. Miller, Odile Eisenstein and Robert H. Crabtree
    Iridium-Catalyzed Hydrogenation of N-Heterocyclic Compounds under Mild Conditions by an Outer-Sphere Pathway,
    J. Am. Chem. Soc. 2011, 133, 7547-7562
  • Eric Clot, Odile Eisenstein, Naseralla Jasim, Stuart A. Macgregor, John E. Macgrady and Robin N. Perutz
    C-F and C-H Bond Activation of Fluorobenzenes and Fluoropyridines at Transition Metal Centers, How Fluorine Tips the Scales,
    Acc. Chem. Res. 2011, 44, 333-348
  • E. Gouré, P. Avenier, Xavier Solans-Monfort, L. Veyre, A. Baudoin, Y. Kaya, M. Taoufik, Jean-Marie Basset, Odile Eisenstein and E A. Quadrelli
    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 J. Chem. 2011, 35, 1011-1019
  • Ainara Nova, David Balcells, Nathan D. Schley, Graham E. Dobereiner, Robert H. Crabtree and Odile Eisenstein
    An Experimental-Theoretical Study of the Factors That Affect the Switch between Ruthenium-Catalyzed Dehydrogenative Amide Formation versus Amine Alkylation,
    Organometallics 2010, 29, 6548-6558
  • Corwin H. Booth, Daniel Kazhdan, Evan L. Werkema, Marc D. Walter, Wayne W. Lukens, Eric D. Bauer, Yung-Jin Hu, Laurent Maron, Odile Eisenstein, Martin Head-Gordon and Richard A Andersen
    Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of Methyl-Substituted Bipyridines,
    J. Am. Chem. Soc. 2010, 132, 17537-17549
  • Evan L. Werkema, Ahmed Yahia, Laurent Maron, Odile Eisenstein and Richard A Andersen
    Bridging Silyl Groups in σ-Bond Metathesis and [1,2]-Shifts. Experimental and Computational Study of the Reaction between Cerium Metallocenes and MeOSiMe3,
    Organometallics 2010, 29, 5103-5110
  • James D. Blakemore, Nathan D. Schley, David Balcells, Jonathan F. Hull, Gerard W. Olack, Christopher D. Incarvito, Odile Eisenstein, Gary W. Brudvig and Robert H. Crabtree
    Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis,
    J. Am. Chem. Soc. 2010, 132, 16017-16029
  • Bradley M. Kraft, Eric Clot, Odile Eisenstein, William W. Brennessel and William D. Jones
    Mechanistic investigation of vinylic carbon-fluorine bond activation of perfluorinated cycloalkenes using Cp*2ZrH2 and Cp*2ZrHF,
    J. Fluorine Chem. 2010, 131, 1122-1132
  • Noémi Barros, Odile Eisenstein and Laurent Maron
    Catalytic hydrosilylation of olefins with organolanthanides, a DFT study. Part I: Hydrosilylation of propene by SiH4,
    Dalton Trans. 2010, 39, 10749-10756
  • Noémi Barros, Odile Eisenstein and Laurent Maron
    Catalytic hydrosilylation of olefins with organolanthanide complexes, A DFT study. Part II: Influence of the substitution on olefin and silane,
    Dalton Trans. 2010, 39, 10757-10767
  • Taro Tanabe, William W. Brennessel, Eric Clot, Odile Eisenstein and William D. Jones
    Synthesis, structure, and reductive elimination in the series Tp'Rh(PR3)(ArF)H; Determination of rhodium-carbon bond energies of fluoroaryl substituents,
    Dalton Trans. 2010, 39, 10495-10509
  • Julie Guihaume, Eric Clot, Odile Eisenstein and Robin N. Perutz
    Importance of palladium-carbon bond energies in direct arylation of polyfluorinated benzenes,
    Dalton Trans. 2010, 39, 10510-10519
  • Evan L. Werkema, Ahmed Yahia, Laurent Maron, Odile Eisenstein and Richard A Andersen
    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 J. Chem. 20102189-2196
  • Evan L. Werkema, Richard A. Andersen, Laurent Maron and Odile Eisenstein
    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 Trans. 2010, 39, 6648-6660
  • Xavier Solans-Monfort, Christophe Copéret and Odile Eisenstein
    Shutting Down Secondary Reaction Pathways, The Essential Role of the Pyrrolyl Ligand in Improving Silica Supported d0-ML4 Alkene Metathesis Catalysts from DFT Calculations,
    J. Am. Chem. Soc. 2010, 132, 7750-7757
  • Jonathan F. Hull, David Balcells, Effiette L O. Sauer, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree and Odile Eisenstein
    Manganese Catalysts for C-H Activation, An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways,
    J. Am. Chem. Soc. 2010, 132, 7605-7616
  • Julie Guihaume, Christophe Raynaud, Odile Eisenstein, Lionel Perrin, Laurent Maron and T. Don Tilley
    Facile Interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(μ-H)SnH2], DFT Investigations of Hafnocene Stannyl Complexes as Masked Stannylenes,
    Angew. Chem. Int. Ed. 2010, 49, 1816-1819
  • David Balcells, Eric Clot and Odile Eisenstein
    C-H bond activation in transition metal species from a computational perspective,
    Chem. Rev. 2010, 110, 749-823
  • Danielle F. Kennedy, Ainara Nova, Anthony C. Willis, Odile Eisenstein and Barbara A. Messerle
    The mechanism of N-vinylindole formation via tandem imine formation and cycloisomerisation of o-ethynylanilines,
    Dalton Trans. 200910296-10304
  • John A. Blacker, Eric Clot, Simon B. Duckett, Odile Eisenstein, Jake Grace, Ainara Nova, Robin N. Perutz, David J. Taylor and Adrian C. Whitwood
    Synthesis and structure of "16-electron" rhodium(III) catalysts for transfer hydrogenation of a cyclic imine, mechanistic implications,
    Chem. Commun. 20096801-6803
  • Romain Berthoud, Nuria Rendon, Frédéric Blanc, Xavier Solans-Monfort, Christophe Copéret and Odile Eisenstein
    Metal fragment isomerisation upon grafting a d2 ML4 perhydrocarbyl Os complex on a silica surface, origin and consequence,
    Dalton Trans. 20095879-5886
  • Meagan E. Evans, Catherine L. Burke, Sornanong Yaibuathes, Eric Clot, Odile Eisenstein and William D. Jones
    Energetics of C-H Bond Activation of Fluorinated Aromatic Hydrocarbons Using a [Tp'Rh(CNneopentyl)] Complex,
    J. Am. Chem. Soc. 2009, 131, 13464-13473
  • David Balcells, Pamela Moles, James Blakemore, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree and Odile Eisenstein
    Molecular recognition in Mn-catalysed C-H oxydation. Reaction mechanism and origin of selectivity from a DFT perspective,
    Dalton Trans. 2009, 2009, 5989-6000
  • Lionel Perrin, Laurent Maron, Odile Eisenstein and T. Don Tilley
    Bond Activations of PhSiH3 by Cp2SmH, A Mechanistic Investigation by the DFT Method,
    Organometallics 2009, 28, 3767-3775
  • Jonathan F. Hull, David Balcells, James D. Blakemore, Christopher D. Incarvito, Odile Eisenstein, Gary W. Brudvig and Robert Crabtree
    Highly Active and Robust Cp* Iridium Complexes for Catalytic Water Oxidation,
    J. Am. Chem. Soc. 2009, 131, 8730-8731
  • Laurent Maron, Odile Eisenstein and Richard A. Andersen
    The Bond Between CO and Cp'3U in Cp'3U(CO) involves Backbonding from the Cp'3U Ligand-based Orbitals of π-Symmetry,, where Cp' represents a substituted cyclopentadienyl ligand,
    Organometallics 2009, 28, 3629-3635
  • Priscilla Avenier, Xavier Solans-Monfort, Laurent Veyre, Filippo Renili, Jean-Marie Basset, Odile Eisenstein, Mostafa Taoufik and Elsje Alessandra Quadrelli
    H/D Exchange on Silica-Grafted Tantalum(V) Imido Amido [(≡Si(O)(2)Ta(V)(NH)(NH2)] Synthesized from Either Ammonia or Dinitrogen, IR and DFT Evidence for Heterolytic Splitting of D2,
    Top. Catal. 2009, 52, 1482-1491
  • Evan L. Werkema, Richard A. Andersen, Ahmed Yahia, Laurent Maron and Odile Eisenstein
    Hydrogen for X-group exchange in CH3X (X = Cl, Br, I , OMe, and NMe2) by monomeric [1,2,4-(Me3C)3C5H2]CeH, experimental and computational support for a carbenoid mechanism,
    Organometallics 2009, 28, 3173-3185
  • Corwin H. Booth, Marc D. Walter, Daniel Kazhdan, Yung-Jin Hu, Wayne W. Lukens, Eric D. Bauer, Laurent Maron, Odile Eisenstein and Richard A. Andersen
    Decamethylytterbocene Complexes of Bipyridines and Diazabutadienes, Multiconfigurational Ground States and Open-Shell Singlet Formation,
    J. Am. Chem. Soc. 2009, 131, 6480-6491
  • Eric Clot, Claire Mégret, Odile Eisenstein and Robin N. Perutz
    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,
    J. Am. Chem. Soc. 2009, 131, 7817-7827
  • David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein
    C-H Oxidation by Hydroxo Manganese(V) Porphyrins. A DFT Study.,
    Chem. Commun. 20091772-1774
  • David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein
    A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X=H2O, OH-, O2-) from a DFT study,
    Inorg. Chem. 2008, 47, 10090-10099
  • Mathias U. Kramer, Dominique Robert, Stefan Arndt, Peter M. Zeimentz, Thomas R. Spaniol, Ahmed Yahia, Laurent Maron, Odile Eisenstein and Jun Okuda
    Cationic methyl complexes of the rare-earth metals, an experimental and computational study on synthesis, structure, and reactivity,
    Inorg. Chem. 2008, 47, 9265-9278
  • Carmen R. Barone, Renzo Cini, Eric Clot, Odile Eisenstein, Luciana Maresca, Giovanni Natile and Gabriella Tamasi
    A NMR, X-ray, and DFT combined study on the regio-chemistry of nucleophilic addition to platinium(II) coordinated terminal olefins,
    J. Organomet. Chem. 2008, 693, 2819-2827
  • David Balcells, Ainara Nova, Eric Clot, Dinakar Gnanamgari, Robert H. Crabtree and Odile Eisenstein
    Mechanism of Homogeneous Iridium-Catalyzed Alkylation of Amines with Alcohols from a DFT Study,
    Organometallics 2008, 27, 2529-2535
  • Noémi Barros, Laurent Maron, Odile Eisenstein and T. Don Tilley
    DFT Investigation of the Catalytic Hydromethylation of Olefins by Scandocenes. 2. Influence of the Ansa Ligand on Propene and Isobutene Hydromethylation,
    Organometallics 2008, 27, 2252-2257
  • Anne-Marie Leduc, Alain Salameh, Daravong Soulivong, Mathieu Chabanas, Jean-Marie Basset, Christophe Copéret, Xavier Solans-Monfort, Eric Clot, Odile Eisenstein, Volker Böhm and Michael P W. Röper
    β-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,
    J. Am. Chem. Soc. 2008, 130, 6288-6297
  • Frédéric Blanc, Jean-Marie Basset, Christophe Copéret, Amritanshu Sinha, Zachary J. Tonzetich, Richard R. Schrock, Xavier Solans-Monfort, Eric Clot, Odile Eisenstein, Anne Lesage and Lyndon Emsley
    Dynamics of silica-supported catalysts determined by combining solid-state NMR spectroscopy and DFT calculations,
    J. Am. Chem. Soc. 2008, 130, 5886-5900
  • Marius Câmpian, Eric Clot, Odile Eisenstein, Ulrike Helmstedt, Naseralla Jasim, Robin N. Perutz, Adrian C. Whitwood and David Williamson
    Stereochemical nonrigidity of a chiral rhodium boryl hydride complex, a σ-borane complexe as transition state for isomerization.,
    J. Am. Chem. Soc. 2008, 130, 4375-4385
  • David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein
    The rebound mechanism in catalytic C–H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species.,
    Chem. Commun. 2008744-746
  • Adelina M. Voutchkova, Marta Feliz, Eric Clot, Odile Eisenstein and Robert H. Crabtree
    Imidazolium Carboxylates as Versatile and Selective N-Heterocyclic Carbene Transfer Agents, Synthesis, Mechanism, and Applications,
    J. Am. Chem. Soc. 2007, 129, 12834-12846
  • Lionel Perrin, Odile Eisenstein, and Laurent Maron
    Chemoselectivity in σ-bond activation by lanthanocene complexes from a DFT perspective, reactions of Cp2LnR (R = CH3, H, SiH3) with SiH4 and CH3SiH3,
    New J. Chem. 2007, 31, 549-555
  • Chin Hin Leung, Adelina M. Voutchkova, Robert H. Crabtree, David Balcells and Odile Eisenstein
    Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines,
    Green Chem. 2007, 9, 976-979
  • Noémi Barros, Daniel Maynau, Laurent Maron, Odile Eisenstein, Guofu Zi and Richard A Andersen
    Single but Stronger UO, Double but Weaker UNMe Bonds, The Tale Told by Cp2UO and Cp2UNR,
    Organometallics 2007, 26, 5059-5065
  • P. Avenier, M. Taoufik, A. Lesage, Xavier Solans-Monfort, A. Baudouin, A. De Mallmann, L. Veyre, Jean-Marie Basset, Odile Eisenstein, Lyndon Emsley and Else A Quadrelli
    Dinitrogen Dissociation on an Isolated Surface Tantalum Atom,
    Science 2007, 317, 1056-1060
  • Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret and Odile Eisenstein
    Understanding d0-Olefin Metathesis Catalysts, Which Metal, Which Ligands?,
    J. Am. Chem. Soc. 2007, 129, 8207-8216
  • Eric Clot, Odile Eisenstein and Robert H. Crabtree
    Computational structure-activity relationships in H2 storage, how placement of N atoms affects release temperatures in organic liquid storage materials,
    Chem. Commun. 20072231-2233
  • Evan Werkema, Laurent Maron, Odile Eisenstein and Richard A Andersen
    Reactions of Monomeric [1,2,4 (Me3C)3C5H2]2CeH and CO with or without H2, An Experimental and Computational Study,
    J. Am. Chem. Soc. 2007, 129, 2529-2541
  • Eric Clot, Odile Eisenstein and William D. Jones
    Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment,
    Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 6939-6944
  • Xavier Solans-Monfort and Odile Eisenstein
    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 2006, 25, 339-348
  • Alvaro Aballay, Eric Clot, Odile Eisenstein, Maria Teresa Garland, Fernando Godoy, A. Hugo Klahn, Juan Carlos Muñoz and Beatriz Oelckers
    Selectivity in C–Cl bond activation of dichloroarenes by photogenerated Cp*Re(CO)2: combined experimental and DFT studies,
    New J. Chem. 2005, 29, 226-231
  • Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret and Odile Eisenstein
    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 Trans. 20063077-3087
  • Noémi Barros, Odile Eisenstein and Laurent Maron
    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 Trans. 20063052-3057
  • Xavier Solans-Monfort, Eric Clot, Christophe Copéret and Odile Eisenstein
    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 2005, 24, 1586-1597
  • Leah N. Appelhans, Daniele Zuccaccia, Anes Kovacevic, Anthony R. Chianese, John R. Miecznikowski, Alceo Macchioni, Eric Clot, Odile Eisenstein and Robert H. Crabtree
    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,
    J. Am. Chem. Soc. 2005, 127, 16299-16311
  • Xavier Solans-Monfort, Eric Clot, Christophe Copéret and Odile Eisenstein
    d0 Re-Based Olefin Metathesis Catalysts, Re(CR)(CHR)(X)(Y): The Key Role of X and Y Ligands for Efficient Active Sites,
    J. Am. Chem. Soc. 2005, 127, 14015-14025
  • Laurent Maron, Evan L. Werkema, Lionel Perrin, Odile Eisenstein and Richard A. Andersen
    Hydrogen for Fluorine Exchange in C6F6 and C6F5H by Monomeric [1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies,
    J. Am. Chem. Soc. 2005, 127, 279-292
  • Evan L. Werkema, Elsa Messines, Lionel Perrin, Laurent Maron, Odile Eisenstein and Richard A. Andersen
    Hydrogen for Fluorine Exchange in CH4-xFx by Monomeric [1,2,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies,
    J. Am. Chem. Soc. 2005, 127, 7781-7795
  • Eric Clot, Claire Mégret, Odile Eisenstein and Robin N. Perutz
    Validation of the M-C/H-C Bond Enthalpy Relationship through Application of Density Functional Theory,
    J. Am. Chem. Soc. 2006, 128, 8350-8357
  • Bouchra Rhers, Alain Salameh, Anne Baudouin, Elsje Alessandra Quadrelli, Mostafa Taoufik, Christophe Copéret, Frédéric Lefebvre, Jean-Marie Basset, Xavier Solans-Monfort, Odile Eisenstein, Wayne W. Lukens, Lordes Pia H. Lopez, Amritanshu Sinha and Richard R. Schrock
    A Well-Defined, Silica-Supported Tungsten Imido Alkylidene Olefin Metathesis Catalyst,
    Organometallics 2006, 25, 3554-3557
  • Maria Besora, Feliu Maseras, Agustí Lledós and Odile Eisenstein
    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 2006, 25, 4748-4755
  • Xavier Solans-Monfort, Jean-Sébastien Filhol, Christophe Copéret and Odile Eisenstein
    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,
    New J. Chem. 2006, 30, 842
  • Noemi Barros, Odile Eisenstein, Laurent Maron and T. Don Tilley
    A DFT investigation of the catalytic hydromethylation of α-olefins by metallocenes - Part I: Differences between scandium and lutetium on propene hydromethylation,
    Organometallics 2006, 25, 5699-5708

  • Conférences Invitées

  • Odile Eisenstein, Christophe Raynaud, Stéphanie Halbert,
    Learning from calculated NMR Chemical tensors of carbon alkylidene complexes
    ,
    «International symposium on Olefin Metathesis»,
    Gratz, Autriche, 11 juillet 2015,
  • Odile Eisenstein, Stéphanie Halbert, Christophe Raynaud,
    Learning from calculated NMR Chemical tensors of carbon alkylidene complexes
    ,
    «Challenges in Homogeneous Catalysis»,
    Stockholm, 03-04 septembre 2015,
  • Odile Eisenstein,
    The Schrock Olefin Metathesis Catalysts: a computational perspective
    ,
    «ISOM XX International Symposium on Olefin Metathesis»,
    Nara, Japon, 14-19 juillet 2014,
  • Odile Eisenstein,
    Unusual structures in metal complexes with heavy group 14 atoms
    ,
    «247th ACS Dallas»,
    Dallas USA, 15-20 mars 2014,
  • Odile Eisenstein,
    Experimental and Computational Chemistry: an ideal partnership
    ,
    «Chemistry, Crossway toward Interdisciplinary Science»,
    Namur, Belgique, 03-04 juin 2014,
  • Odile Eisenstein, Stéphanie Halbert, Christophe Raynaud,
    Mobility of alkylidene metal complexes on silica surface from a simulation of NMR Chemical Shift Anisotropy by dynamic ab initio calculations
    ,
    «247th ACS Dallas»,
    Dallas USA, 15-20 mars 2014,
  • Odile Eisenstein,
    Back on Past Works with the eyes of Today: A perspective on the future
    ,
    «RCTF»,
    Paris, 01-07 juillet 2014,
  • Odile Eisenstein,
    Modéliser en Chimie: Prendre ses rêves pour la réalité?
    ,
    «Cérémonie Remise Epée»,
    Montpellier, France, 17 novembre 2014,
  • Odile Eisenstein,
    Challenges in Computational Chemistry
    ,
    «Gordon Conference Organometallics»,
    NewPort, Rhode Island US, 06 juillet 2014,
  • Odile Eisenstein,
    La Chimie Théorique permet-elle de mieux comprendre la Réaction Chimique?
    ,
    «Réunion Académie des Sciences»,
    Paris, 11 mars 2014,
  • Odile Eisenstein,
    Non-classical CH-pi interactions: In control of diastereoselectivity
    ,
    «WATOC»,
    Santiago du Chili, 05-10 octobre 2014,
  • Odile Eisenstein,
    Optimizing a catalyst. The case of the olefin metathesis reaction
    ,
    «International symposium CRC. Chemical Theory for Complex Systems»,
    Strasbourg, France, 07-08 mars 2013,
  • Odile Eisenstein,
    The Schrock olefin metathesis catalyst from a computational perspective
    ,
    «Symposium on Olefin metathesis»,
    Oxford, Royaume-Uni, 24 mai 2013,
  • Odile Eisenstein,
    Modeling Amorphous Silica Grafted Schrock Olefin Metathesis Catalysts
    ,
    «Challenges in Computational Homogeneous Catalysis»,
    Stockholm, Suède, 13-14 juin 2013,
  • Odile Eisenstein,
    Modelisation of a silica supported olefin metathesis catalysts. Some issues.
    ,
    «GECOM-CONCOORD»,
    Cap d'Agde, France, 26-31 mai 2013,
  • Odile Eisenstein,
    Modeling Amorphous Silica Grafted Schrock Olefin Metathesis Catalysts
    ,
    «VALCA, Very Large and Very Accurate Calculations»,
    Fevik, Norvège, 10-12 juin 2013,
  • Odile Eisenstein,
    CH activation by early and late transition metal complexes: Unusual pathways
    ,
    «223 ACS National Meeting»,
    San Diego, Etats Unis, 25-29 mars 2012,
  • Odile Eisenstein,
    Searching for Reaction Mechanisms with Computational Methods
    ,
    «NJC Symposium 2012»,
    Hong-Kong, China, 22 avril 2012,
  • Odile Eisenstein,
    Interaction of metal-hydride Proton and hydride transfers
    ,
    «Metal Hydride in Biology»,
    Oxford, Royaume Uni, 14-15 mars 2012,
  • Odile Eisenstein,
    Computational Studies of Reaction Mechanisms: the case of Hydrogen transfer reactions
    ,
    «NJC Symposium 2012»,
    Shangai, China, 25 avril 2012,
  • Odile Eisenstein,
    Mechanistic Issues in Molecular Organometallic Chemistry: the contribution from computational studies
    ,
    «1st Meeting of the French and Israelian Academy of Science»,
    Jerusalem, Israel, 14-15 mai 2012,
  • Odile Eisenstein,
    New Perspective in Schrock Olefin Metathesis catalysts from DFT perspective
    ,
    «NJC Symposium 2012»,
    Beijing, China, 27 avril 2012,
  • Odile Eisenstein,
    Computational studies of reaction mechanisms
    ,
    «XIX EUCOMS»,
    Toulouse, France, 04-08 juillet 2011,
  • Odile Eisenstein,
    Structure and reactivity of transition metal complexes. Quantum vs non Quantum approach
    ,
    «Groupe de Graphisme et de Modélisation Moléculaire (GGMM)»,
    La Rochelle, France, 30 mai - 01 juin 2011,
  • Odile Eisenstein,
    La Chimie Théorique, Miroir de la Realite ou Miroir aux Alouettes
    ,
    «Université de tous les savoirs, UTLS (La chimie partout)»,
    Paris, France, 28 mai 2011,
  • Odile Eisenstein,
    Etablir des mécanismes de réactions en associant expérience et théorie. Une voie suivie par Pascal
    ,
    «Du ligand au complexe: aspects expérimentaux et théoriques Journée à la mémoire de Pascal Le Floch»,
    Palaiseau, France, 27 mai 2011,
  • Odile Eisenstein,
    Computational determination of reaction mechanisms. Some Pros and Cons
    ,
    «Gordon Conference Inorganic Reaction Mechanisms»,
    Galveston, Etats-Unis, 06-11 mars 2011,
  • Odile Eisenstein,
    Computational study of reaction mechanisms: A powerful tool in organometallic chemistry
    ,
    «NJC symposium»,
    Strasbourg, France, 12 avril 2011,
  • Odile Eisenstein,
    Computational Approaches to homogeneous catalysis: A powerful tool with “some” limitations
    ,
    «2011 Entretiens Jacques Cartier Colloquium on 21st Century Catalysis Science and Applications»,
    Ottawa, 29-30 septembre 2011,
  • Odile Eisenstein, Julie Guihaume, Robin Perutz
    Hydrofluoroarylation of alkyne by Ni Catalyst: Reaction mechansim from a DFT approach
    ,
    «222nd ACS National Meeting»,
    Denver, Etats Unis, 28 août - 01 septembre 2011,
  • Odile Eisenstein, Xavier Solans-Monfort, Christophe Copéret
    d0 M(NR)XY(CHR) (M = Mo, W) Schrock olefin catalysts. Several reasons why they are better with X different from Y
    ,
    «International Symposium on Olefin Metathesis»,
    Rennes, France, 10-15 juillet 2011,
  • Odile Eisenstein, Julie Guihaume, Robin Perutz
    Hydrofluorarylation of alkyne by Ni catalyst: Reaction mechanism from a DFT alkyne
    ,
    «222 ACS national meeting»,
    Denver, Etats Unis, 28 août - 01 septembre 2011,
  • Odile Eisenstein,
    Determining reaction mechanisms: the input from computational chemistry
    ,
    «ISHHC-XV»,
    Berlin, Allemagne, 11-16 septembre 2011,
  • Odile Eisenstein,
    Les grandes Questions théoriques posées par le développement de la chimie verte
    ,
    «La chimie au 21ème siècle Nouveaux Concepts et outils face aux enjeux du développement durable»,
    Paris, France, 15-16 septembre 2011,
  • Odile Eisenstein, Eric Clot, Julie Guihaume, Robin N. Perutz
    Fluorine substitution on arenes: Thermodynamic and kinetic consequences on C-H activation and direct arylation
    ,
    «239th ACS Spring 2010 meeting»,
    San Francisco, Etats-Unis, 21-25 mars 2010,
  • Odile Eisenstein,
    Determining mechanisms of reaction with DFT calculations
    ,
    «Summer school on catalysis»,
    Oviedo, Espagne, 05-08 juillet 2010,
  • Odile Eisenstein,
    Determining mechanisms of reaction with DFT calculations
    ,
    «NSF summer school on Catalysis»,
    Seattle, Etats-Unis, 19-22 juillet 2010,
  • Odile Eisenstein,
    Optimiser un cycle catalytique par des calculs théoriques: Réussites et Risques
    ,
    «CHITEL 2010»,
    Anglet, France, 19-24 septembre 2010,
  • Odile Eisenstein, Laurent Maron
    Reactions of Cp’2CeH with CH3X (halide,OR, NR2) from a computational perspective
    ,
    «239th ACS Spring meeting»,
    San Francisco, Etats-Unis, 21-25 mars 2010,
  • Odile Eisenstein,
    Changing Paths by replacing carbon by silicon: Examples in d and f transition metal compounds
    ,
    «240th ACS Meeting»,
    Boston, Etats-Unis, 22-26 août 2010,
  • Odile Eisenstein,
    Mechanisms in Organometallic Chemistry by combining experimental and computational studies
    ,
    «Euchems 2010»,
    Nuremberg, Allemagne, 29 août - 03 septembre 2010,
  • Odile Eisenstein,
    Understanding Reaction Mechanisms in Organometallic Chemistry: the result of a dialog between experimental and computational chemistry
    ,
    «IUPAC»,
    Glasgow, Grande Bretagne, 02-07 août 2009,
  • Odile Eisenstein,
    Transition Metal-Hydrides complexes: an especially appropriate field for collaboration between experiment and theory
    ,
    «237th ACS National Meeting»,
    Salt Lake City, Etats-Unis, 22-26 mars 2009,
  • Odile Eisenstein,
    Organometallic chemistry from a DFT perspective
    ,
    «13th ICQC International conference on Quantum Chemistry»,
    Helsinki, Finlande, 22-27 juin 2009,
  • Odile Eisenstein,
    Hydrogenation and Dehydrogenation of Organic Molecules in the presence of Metallic fragments
    ,
    «International Conferences on Hydrogen chemistry and Hydrogen storage, Methods and Material»,
    Bengalore, Inde, 03-06 janvier 2009,
  • Odile Eisenstein,
    Computation and experiment companions in chemistry
    ,
    «FIGIPAS 2009»,
    Palermo, Italie, 01-04 juillet 2009,
  • Odile Eisenstein,
    Computational and Experimental Organometalic Chemistry: A True Love Story
    ,
    «Dorothy Crowfoot-Hodgkin (DCH) symposium»,
    Zurich, Suisse, 09 novembre 2009,
  • Odile Eisenstein,
    Optimizing a catalyst by DFT calculations
    ,
    «Frontiers in computational Chemistry. Bridging Chemistry and Biology.»,
    Haifa, Israel, 08 décembre 2009,
  • Odile Eisenstein,
    Optimizing a catalyst with DFT calculations
    ,
    «ISOM18 International Symposium on Olefin Metathesis»,
    Leipzig, Allemagne, 02-07 août 2009,
  • Odile Eisenstein,
    DFT calculations: a companion for optimizing a catalyst;
    ,
    «14th International Symposium on Relations between Homogeneous and Heterogeneous Catalysis (ISHHC XIV)»,
    Stockholm, Suède, 14-18 septembre 2009,
  • Odile Eisenstein,
    Optimizing a catalyst with DFT calculations
    ,
    «IDECAT»,
    Porquerolles, France, 01-05 juin 2008,
  • Odile Eisenstein,
    Hydrogenation and Dehydrogenation of Organic Molecules in the presence of Metallic fragments
    ,
    «WATOC»,
    Sydney, Australie, 14-19 septembre 2008,
  • Odile Eisenstein,
    Optimizing a catalyst with DFT calculations
    ,
    «Gordon Conference on Organometallic Chemistry»,
    Newport, Rhode-Island, Etats-Unis, 8-13 juillet 2007,
  • Odile Eisenstein,
    Reaction mechanisms in organometallic chemistry from a computational perspective
    ,
    «Réunion Scientifique SANOFI-Aventis»,
    La Londe Les Maures, France, 01-04 avril 2007,
  • Odile Eisenstein,
    Computational Chemistry: An Increasingly Important Way of Doing Chemistry
    ,
    «234th ACS National Meeting Presidential Session Roald Hoffmann at 70»,
    Boston, Etats-Unis, 19-23 août 2007,
  • Odile Eisenstein,
    Expérience et Théorie: un dialogue productif en chimie.
    ,
    «Colloque "Création de savoirs, création de valeurs" 20eme anniversaire ENS Lyon»,
    Lyon, 11-12 décembre 2007,
  • Odile Eisenstein,
    Using DFT Calculations for understanding and optimizing Chemical Transformations
    ,
    «Inorganic Reaction Mechanisms Meeting»,
    York, Grande-Bretagne, 19-21 mars 2007,
  • Odile Eisenstein,
    Computational Chemistry is Also a Way of Doing Chemistry
    ,
    «Making,Catalysing,Analysing,Calculating:The Many Entries into the World of Molecules and Materials Science. An RSC-SFC symposium»,
    Montpellier, France, 22 janvier 2007,
  • Odile Eisenstein,
    Simple ideas for d0 olefin metathesis catalyst design from a DFT perspective
    ,
    «International Franco-Chinese Workshop on catalysis»,
    Rennes , France, 21-23 juillet 2006,
  • Odile Eisenstein,
    Activation de HH et de CH dans les pas de Bruno Chaudret
    ,
    «Symposium en l'honneur de la remise d'épée d'académicien à Bruno Chaudret»,
    Toulouse, France, 24 octobre 2006,
  • Odile Eisenstein,
    Reactivity of lanthanides complexes with sigma bonds from a DFT perspective
    ,
    «ETTMC 2006»,
    Barcelone, Espagne, 28-30 septembre 2006,
  • Odile Eisenstein,
    C-H/CM bond energy relationship from DFT calculations. Reliable information on relative homolytic bond dissociation energy
    ,
    «232nd ACS National Meeting, Symposium: Radical Metal Complex Chemistry»,
    San Francisco, Etats-Unis, 10-14 septembre 2006,
  • Odile Eisenstein,
    Organometallic Reactivity from a computational point of view: Evaluation of HC/MC correlation
    ,
    «ICCMSE 2006 Symposium in the honor of B. Roos»,
    Chaina, Grece, 26-30 octobre 2006,
  • Odile Eisenstein,
    d0 olefin metathesis catalysts: receipes for an efficient catalysts from a DFT perspective
    ,
    «232nd ACS national meeting Symposium Theoretical Inorganic Mechanism»,
    San Francisco, Etats-Unis, 10-14 septembre 2006,
  • Odile Eisenstein,
    Reactivity Patterns for Intermolecular C-F and C-H Activation of Fluoroalkanes at Metallocenelanthanide Hydrides from DFT Calculations
    ,
    «Quantum Chemistry Applied: From H3 to Biocatalysis. A symposium to celebrate the 60th birthday of P E M Siegbahn»,
    Stockholm, Suède, 18-22 juin 2005,

  • Communications orales

  • Odile Eisenstein, Jean-Sébastien Filhol, Eric Clot, Xavier Solans-Monfort, Christophe Copéret,
    d0 olefin metathesis catalysts: receipes for an efficient catalystsfrom a DFT perspective

    «ICOMC 2006»,
    Zarragoza, Espagne, 23-27 juillet 2006,