Odile Eisenstein

Directrice de Recherche Classe Exceptionnelle - CNRS

Directrice du groupe "Chimie Théorique, Méthodologies, Modélisations" (CTMM) de l'Institut Charles Gerhardt (Université Montpellier) (2007-2010)
Fondatrice et Directrice du "Laboratoire de Structure et Dynamique des Systèmes Moléculaires et Solides" (L.S.D.S.M.S.) - UMR 5636 (Université Montpellier) (1996-2006)
Directrice du "Laboratoire de Chimie Théorique" (Université Paris-Sud) (1988-1995)
Co-directrice du "Laboratoire de Chimie Théorique" (Université Paris-Sud) (1986-1988)

A propos

Institut Charles Gerhardt Montpellier

Odile Eisenstein
Chercheur - DRCE, Equipe CTMM, Bureau 0

ICGM - Equipe CTMM
c.c. 1501
Place E. Bataillon
34095 Montpellier cedex 5

04 67 14 33 06
odile.eisenstein@univ-montp2.fr

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

FRANCE

Officier de l’Ordre du Mérite (2014 May 15)
Elected to the Academy of Sciences, Chemistry section (Dec 2013)
Chevalier de la Légion d’Honneur (2008 July 14)
Silver medal CNRS (1994)
Grand Prix 'Le Bel' of the Société Française de Chimie (1991)
Paul Langevin prize Academy of Sciences (1991)
Maxwell Fellowship Academy of Sciences (1991)

INTERNATIONAL

Doctorat Honoris Causae : University of York January 2015
Doctorat Honoris Causae : Oslo University Septembre 2014
Norway Academy of Arts & Sciences, foreign member (2013)
Elected to the Academia Europea (2012)
Doctorate Honoris Causae : Université Laval 2012
Life member of the Israeli Chemical Society (2009)
ACS Organometallics Award (2009)
Elected to the « International Academy of Quantum Molecular Sciences, IAQMS » (2006), http://www.iaqms.org
Sir Edward Frankland medal and Lectureship of the Dalton division of the RSC (2005)
Iberdrola Fellow (Valladolid, Espagne) (2000)
Doctorat Honoris Causae : Indiana University 1998
Fellow of the Institute for Advanced Studies (Indiana University) 1988 and 1992

Editor in Chief: New Journal of Chemistry (1993-2000)
Board memberships : Bulletin de la SFC (1992-1995) . Chem. Comm. (1998-2000), Chem. Soc. Rev. (2000-2006), New J. Chem (2001-…). Inorg. Chem. (2000-2003, 2012-2015), ACS Cataly

Thème de Recherche

Demo

PUBLICATION LINK

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PUBLICATION LINK

ISI

Web of Science (Mai 2014)

Publications : 313
Nombre de citations > 14200
Facteur h : 65

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2019

Christopher P. Gordon, Christophe Raynaud, Richard A Andersen, Christophe Copéret and Odile Eisenstein
Carbon-13 NMR Chemical Shift, A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds,
Acc. Chem. Res. 2019, 52, 2278-2289
Christopher T Gordon, Damien Culver, Matthew Conley, Odile Eisenstein, Richard A Andersen and Christophe Copéret
π-Bond Character in Metal-Alkyl Compounds for C-H Activation: How, When, and Why?,
J. Am. Chem. Soc. 2019, 141, 648-656

2018

Mark Lipke, Marie-Noëlle Poradowski, Christophe Raynaud, Odile Eisenstein and Don T. Tilley
Catalytic Olefin Hydrosilations Mediated by Ruthenium η³-H₂Si σ Complexes of Primary and Secondary Silanes,
ACS Catal. 201811513-11523
Lluis Artus Suarez, Zuzana Culakova, David Balcells, Wesley H. Bernskoetter, Odile Eisenstein, Karen I. Goldberg, Nilay Hazari, Mats Tilset and Ainara Nova
The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides,
ACS Catal. 2018, 8, 8751-8762
Christophe Gordon, Satoru Shirase, Keishi Yamamoto, Richard A Andersen, Odile Eisenstein and Christophe Copéret
NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d⁰ group 4 metal complexes,
Proceedings of the National Academy of Sciences of the United States of America 2018, 115, E5867-E5876
Jeffrey Bruffaerts, Alexandre Vasseur, Sukhdev Singh, Ahmad Masarwa, Dorian Didier, Liron Oskar, Lionel Perrin, Odile Eisenstein and Ilan Marek
Zirconocene-Mediated Selective C–C Bond Cleavage of Strained Carbocycles: Scope and Mechanism,
J. Org. Chem. 2018, 83, 3497-3515
Christopher P. Gordon, Keishi Yamamoto, Keith Searles, Satoru Shirase, Richard A. Andersen, Odile Eisenstein and Christophe Copéret
Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift,
Chem. Sci. 2018, 9, 1912-1918
Stéphanie Halbert, Simona Ispas, Christophe Raynaud and Odile Eisenstein
Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects,
New J. Chem. 2018, 42, 1356-1367

2017

Deven Estes, Christophe Gordon, Alexey Fedorov, Wei-Chih Liao, Henrike Ehrhorn, Celine Bittner, Manuel Luca Zier, Dirk Bockfeld, Ka Wing Chan, Odile Eisenstein, Christophe Raynaud, Matthias Tamm and Christophe Copéret
Molecular and Silica-Supported Molybdenum Alkyne Metathesis: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis Catalysts,
J. Am. Chem. Soc. 2017, 139, 17597-17607
Keishi Yamamoto, Christopher P. Gordon, Wei-Chih Liao, Christophe Copéret, Christophe Raynaud and Odile Eisenstein
Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes,
Angew. Chem.-Int. Edit. 2017, 56, 10127-10131
Shuwei Tang, Odile Eisenstein, Yoshiaki Nakao and Shigeyoshi Sakaki
Aromatic C−H σ‑Bond Activation by Ni⁰ , Pd⁰ , and Pt⁰ Alkene Complexes: Concerted Oxidative Addition to Metal vs Ligand-toLigand H Transfer Mechanism,
Organometallics 2017, 36, 2761-2771
Christopher P. Gordon, Keishi Yamamoto, Wei-Chih Liao, Florian Allouche, Richard A Andersen, Christophe Copéret, Christophe Raynaud and Odile Eisenstein
Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors,
ACS Central Sci. 2017, 3, 759-768
Odile Eisenstein, Jessica Milani and Robin N. Perutz
Selectivity of C-H Activation and Competition between C-H and C-F Bond Activation at Fluorocarbons,
Chem. Rev. 2017, 117, 8710-8753
Raphael M. Peltzer, Odile Eisenstein, Ainara Nova and Michele Cascella
How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH₃MgCl in Tetrahydrofuran,
J. Phys. Chem. B 2017, 121, 4226-4237
Sergio S. Rozenel, Lionel Perrin, Odile Eisenstein and Richard A Andersen
Experimental and DFT Computational Study of β‐Me and β‐H Elimination Coupled with Proton Transfer: From Amides to Enamides in Cp*₂ MX (M = La, Ce),
Organometallics 2017, 36, 97-108

2016

Lionel Perrin, Kevin J T. Carr, David McKay, Claire L. McMullin, Stuart A. Macgregor and Odile Eisenstein
Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?,
Struct. Bond. 2016, 167, 1-37
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 Au^III 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

2015

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
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

2014

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, 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. Edit. 2014, 53, 1103-1108

2013

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. Edit. 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

2012

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

2011

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

2010

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. Fluor. 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)(Ar^F)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. Edit. 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

2009

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

2008

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^-, O^2-) 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

2007

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
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
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

2006

Xavier Solans-Monfort and Odile Eisenstein
DFT calculations of NMR J_C–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
Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret and Odile Eisenstein
DFT calculations of d⁰ M(NR)(CH^tBu)(X)(Y) (M =Mo, W; R = CPh₃,2,6-ⁱPr–C₆H₃; X and Y = CH₂^tBu, O^tBu, OSi(O^tBu)₃), olefin metathesis catalysts: structural, spectroscopic and electronic properties.,
Dalton Trans. 20063077-3087
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
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

2005

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
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

2004

Eric Clot, Junyi Chen, Dong-Heon Lee, So Young Sung, Leah N. Appelhans, Jack W. Faller, Robert Crabtree and Odile Eisenstein
Double geminal C-H activation and reversible ?-elimination in 2-aminopyridine iridium(III) complexes, The role of hydrides and solvent in flattening the free energy surface,
J. Am. Chem. Soc. 2004, 126, 8795-8804
Eric Clot, Odile Eisenstein, Tsu-Chien Weng, James Penner-Hahn and Kenneth G. Caulton
Is the Allylpalladium Structure Altered between Solid and Solutions?,
J. Am. Chem. Soc. 2004, 126, 9079-9084
Eric Clot and Odile Eisenstein
Agostic Interactions from a Computational Perspective: One Name, Many Interpretations,
Structure & Bonding 2004, 113, 1-36
David Balcells, Jorge J. Carbó, Feliu Maseras and Odile Eisenstein
Self-Consistency versus “Best-Fit” Approaches in Understanding the Structure of Metal Nitrosyl Complexes,
Organometallics 2004, 23, 6008-6014

2003

German Ferrando, Joseph N. Coalter, Hélène Gérard, Dejian Huang, Odile Eisenstein and Kenneth G. Caulton
Facile C(sp2)/O2CR bond cleavage by Ru or Os,
New Journal of Chemestry 2003, 27, 1451-1462
Laurent Maron, Lionel Perrin and Odile Eisenstein
CF4 defluorination by Cp2Ln–H: a DFT study,
Dalton Trans. 20034313-4318
Eric Clot, Beatriz Oelckers, A. Hugo Klahn, Odile Eisenstein and Robin N. Perutz
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,
Dalton Trans. 20034065-4074
John R. Miecznikowski, Stephan Gründemann, Martin Albrecht, Claire Mégret, Eric Clot, Jack W. Faller, Odile Eisenstein and Robert H. Crabtree
Outer sphere anion participation can modify the mechanism for conformer interconversion in Pd pincer complexes,
Dalton Trans. 2003831-838
Karin Gruet, Eric Clot, Odile Eisenstein, Dong Heon Lee, Ben Patel, Alceo Macchioni and Robert H. Crabtree
Ion pairing effects in intramolecular heterolytic H2 activation in an Ir(III) complex: a combined theoretical/experimental study,
New Journal of Chemestry 2003, 27, 80-87
Hélène Gérard and Odile Eisenstein
Olefin insertion in the Ru–H and Ru–F bonds of pentacoordinated d6 Ru(II) species: a DFT study,
Dalton Trans. 2003839-845

2002

A. Kovacevic, Stephan Gründemann, John R. Miecznikowski, Eric Clot, Odile Eisenstein and Robert Crabtree
Counter-ion effects switch ligand binding from C-2 to C-5 in kinetic carbenes formed from an imidazolium salt and IrH5(PPh3)2,
Chem. Commun. 20022580-2581

2001

L. Brunel, F. Carre, S G. Dutremez, C. Guerin, F. Dahan, O. Eisenstein and G. Sini
Intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions in the chloroform solvate (CH3)(3)Si-C=C-C=C- Si(OCH2CH2)(3)N center dot 2CHCl(3), Crystallographic, spectroscopic, and DFT studies,
Organometallics 2001, 20, 47-54
Lionel Perrin, Eric Clot, Odile Eisenstein, Jennifer Loch and Robert H. Crabtree
Computed Ligand Electronic Parameters from Quantum Chemistry and Their Relation to Tolman Parameters, Lever Parameters, and Hammett Constants,
Inorg. Chem. 2001, 40, 5806-5811
Luc Brunel, Francis Carré, Sylvain G. Dutremez, Christian Guérin, Françoise Dahan, Odile Eisenstein and Gjergji Sini
ntermolecular C-H···O and C-H··· Interactions in the Chloroform Solvate (CH3)3Si-CC-CC-Si(OCH2CH2)3N·2CHCl3: Crystallographic, Spectroscopic, and DFT Studies,
Organometallics 2001, 20, 47-54

2000

Dejian Huang, John C. Bollinger, W E. Streib, Kirsten Folting, Victor Young Jr, Odile Eisenstein and Kenneth G. Caulton
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,
Organometallics 2000, 19, 2281-2290

1999

Dejian Huang, Hélène Gérard, Eric Clot, Victor Young Jr., William E. Streib, Odile Eisenstein and Kenneth G. Caulton
L' = CO vs Cl- Transposition, Remarkable Consequences for the Product of (L')-Ru(L)2-(H) and Vinyl Ether,
Organometallics 1999, 18, 5441-5443
Alan C. Cooper, Eric Clot, John C. Huffman, William E. Streib, Feliu Maseras, Odile Eisenstein and Kenneth G. Caulton
Computational and experimental test of steric influence on agostic interactions, A homologous series for Ir(III),
J. Am. Chem. Soc. 1999, 121, 97-106

1998

Montserrat Oliván, Eric Clot, Odile Eisenstein and Kenneth G. Caulton
Hydride is not a spectator ligand in the formation of hydrido vinylidene from terminal alkyne and ruthenium and osmium hydrides, Mechanistic differences,
Organometallics 1998, 17, 3091-3100
Montserrat Oliván, Eric Clot, Kenneth G. Caulton and Odile Eisenstein
Isomeric hydrido/vinylidene, MH(halide)(C=CH2)L2, and ethylidyne, M(halide)(C-CH3)L2 (M = Os, Ru; L equals phosphine), are energetically similar but not interconverting,
Organometallics 1998, 17, 897-901
J N. Coalter, Greg J. Spivak, Hélène Gérard, Eric Clot, Ernest R. Davidson, Odile Eisenstein and Kenneth G. Caulton
Carbene complexes from olefins, using RuHCl((PiPr3)2. Influence of the olefin substituent,
J. Am. Chem. Soc. 1998, 120, 9388-9389
Eric Clot and Odile Eisenstein
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,
J. Phys. Chem. A 1998, 102, 3592-3598
Ramon Bosque, Eric Clot, Simona Fantacci, Feliu Maseras, Odile Eisenstein, Robin N. Perutz, Kenton B. Renkema and Kenneth G. Caulton
Inertness of the aryl-F bond toward oxidative addition to osmium and rhodium complexes, Thermodynamic or kinetic origin?,
J. Am. Chem. Soc. 1998, 120, 12634-12640

1995

M H. Chisolm, K. Folting-Streib, D B. Tiedtke, F. Lemoigno and O. Eisenstein
Solid State and Solution Structures of [{NW(OC(CH3)2CF3)3}3] and Factors favoring the Methathesis of C-N and W-N triple bonds in Reactions Involving Organic Nitriles and Ditungsten Hexaalkoxides,
Angew. Chem.-Int. Edit. 1995, 34(1), 110-112

1994

C. Bianchini, K G. Caulton, C. Chardon, M L. Doublet, O. Eisenstein, S A. Jackson, T J. Johnson, A. Meli, M. Peruzzini, W E. Streib and F. Vizza
The Mechanism of Acetylene Cyclotrimerization Catalyzed by the fac-IrP3+ Fragment : The Relationship between Fluxionality and Catalysis,
Organometallics 1994, 13, 201

2018

Odile Eisenstein, Odile Eisenstein,
Analyzing reaction pathway: is there an alternative to energy ?,
«Burgenstock», Brunnen, Suisse, 29 mai - 03 juin 2018,
Odile Eisenstein,
Chemistry the color of Universe,
«Meeting of the French and Israelian Academies of Science», Jerusalem, 26 décembre 2018,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Information about reactivity from NMR? An approach combining solid state NMR and quantum calculations,
«Frontiers in Chemistry ARMENIA», Yerevan, Arménie, 21-25 octobre 2018,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Analyzing reaction pathway: is there an alternative to energy ?,
«NORCO2», Tromso, Norvège, 16-17 mai 2018,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Analyzing reaction in transition metal species: is there an alternative to energy ? Centenary Award Talk,
«RSC meeting of the Dalton section», Warwick, 16-18 janvier 2018,

2017

Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Information about reactivity from NMR? An approach combining solid state NMR and quantum calculations,
«QBICS 2018», Bath, Royaume-Uni, 3-6 septembre 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Analyzing reaction pathway: is there an alternative to energy ?,
«Burgenstock International Meeting», Brunnen, Suisse, 29 avril - 03 mai 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Have Carbon 13 NMR chemical Shifts predictive power in catalysis,
«IH-HPCC17», Hangzhou, Chine, 26-29 octobre 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Can Carbon 13 NMR chemical Shift inform on reactivity in Organometallic complexes?,
«SFB 813, International Symposium on hypovalent chemistry», Bonn, Allemagne, 5-6 octobre 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Interpreting the NMR chemical Shift in Organometallic complexes: Another success of the MO approach,
«50eme Anniversaire LHFA», Toulouse, France, 22 septembre 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Can Carbon 13 NMR chemical shifts inform on reactivity in Organometallic Chemistry,
«WATOC», Munich, Allemagne, 27 août - 01 septembre 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Have carbon-13 NMR chemical shifts predictive power for metathesis?,
«Challenges in Chemistry», Stockholm, Suède, 14-17 juin 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH-Zurich)
Molecular orbitals: A powerful tool from structure, reactivity and NMR,
«ACS National Meeting (Fall meeting) Symposium in Honor of Roald Hoffmann 80's», Washington, USA, 19-24 août 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
Have carbon-13 NMR chemical shifts predictive power for metathesis?,
«INternational Congress on Olefin Metathesis», Zurich, Suisse, 9-13 juillet 2017,
Odile Eisenstein,
Computational Chemistry From Reactivity to NMR Calculations,
«International Conference on Theoretical Chemistry and Modeling», Kenitra, Maroc, 15-17 mars 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH Zurich)
Understanding NMR Chemical Shift in Organometallic Complexes,
«ISACS : Challenges in Inorganic Chemistry RSC», Manchester, Royaume-Uni, 10-13 avril 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH Zurich)
Computational Chemistry from Reactivity to NMR Calculations,
«253rd National ACS Meeting», San Francisco, 02-06 avril 2017,

2016

Odile Eisenstein,
Elucidating the link between NMR chemical Shifts and electronic structure,
«ALTA CTCC Spring meeting», ALTA, Norvège, 6-7 avril 2016,
Odile Eisenstein, Christophe Raynaud, Xavier Solans-Monfort, Christophe Copéret
From Reactivity to NMR Chemical Shifts: the case of d0 Alkene Metathesis catalysts,
«Girona Seminars», Girona, Spain, 18-20 avril 2016,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH Zurich)
From Reactivity to NMR Chemical Shifts: the case of d0 alkene metathesis catalysts,
«International Symposium on Homogeneous Catalysis», Kyoto, Japon, 11-15 juillet 2016,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret
Learning from NMR Chemical Shifts,
«International Symposium On Carbanion Chemistry ISCC», Rouen, France, 18-21 juillet 2016,
Odile Eisenstein, , Christophe Raynaud, Christophe Copéret (ETH Zurich)
Learning from NMR CHemical Shifts,
«Gordon Conference on Green Chemistry», Stoweflake, Vermont Etats Unis, 31 juillet - 05 août 2016,
Odile Eisenstein, Christophe Raynaud, , Christophe Copéret (ETH Zurich)
Learning from NMR Chemical Shifts,
«Theory and Applications in Computational Chemistry TACC», Seattle, Etats-Unis, 28 août - 02 septembre 2016,
Odile Eisenstein, Christophe Raynaud, , Christophe Copéret (ETH Zurich)
Learning from NMR Chemical Shifts,
«Japan-France- Spain Symposium in computational chemistry», Kyoto, Japon, 26-28 octobre 2016,
Odile Eisenstein,
From Reactivity to NMR Chemical Shift,
«QUITEL», Montevideo, Uruguay, 20-25 novembre 2016,
Odile Eisenstein,
Computational Chemistry from Reactivity to NMR Calculations,
«CHAINS "Chemistry as Innovative Science National Meeting of the Dutch Chemical SOciety», Eindhoven, Pays-Bas, 06-08 décembre 2016,

2015

Odile Eisenstein, Christophe Raynaud,
Learning from calculated NMR Chemical tensors of carbon alkylidene complexes,
«Challenges in Homogeneous Catalysis», Stockholm, Suède, 03-04 septembre 2015,
Odile Eisenstein, Christophe Raynaud, ,
Learning from calculated NMR Chemical tensors of carbon alkylidene complexes,
«International symposium on Olefin Metathesis», Gratz, Autriche, 11 juillet 2015,

2014

Odile Eisenstein,
Challenges in Computational Chemistry,
«Gordon Conference Organometallics», NewPort, Rhode Island US, 06 juillet 2014,
Odile Eisenstein,
Modéliser en Chimie: Prendre ses rêves pour la réalité?,
«Cérémonie Remise Epée», Montpellier, France, 17 novembre 2014,
Odile Eisenstein,
La Chimie Théorique permet-elle de mieux comprendre la Réaction Chimique?,
«Réunion Académie des Sciences», Paris, France, 11 mars 2014,
Odile Eisenstein,
Non-classical CH-pi interactions: In control of diastereoselectivity,
«WATOC», Santiago du Chili, Chili, 05-10 octobre 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,
Experimental and Computational Chemistry: an ideal partnership,
«Chemistry, Crossway toward Interdisciplinary Science», Namur, Belgique, 03-04 juin 2014,
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, 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,

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,
Modeling Amorphous Silica Grafted Schrock Olefin Metathesis Catalysts,
«Challenges in Computational Homogeneous Catalysis», Stockholm, Suède, 13-14 juin 2013,
Odile Eisenstein,
The Schrock olefin metathesis catalyst from a computational perspective,
«Symposium on Olefin metathesis», Oxford, Royaume-Uni, 24 mai 2013,
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,

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: the case of Hydrogen transfer reactions,
«NJC Symposium 2012», Shangai, China, 25 avril 2012,
Odile Eisenstein,
Searching for Reaction Mechanisms with Computational Methods,
«NJC Symposium 2012», Hong-Kong, China, 22 avril 2012,
Odile Eisenstein,
Interaction of metal-hydrideProton and hydride transfers,
«Metal Hydride in Biology», Oxford, Royaume Uni, 14-15 mars 2012,
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,

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,
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,
Determining reaction mechanisms: the input from computational chemistry,
«ISHHC-XV», Berlin, Allemagne, 11-16 septembre 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,
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 study of reaction mechanisms: A powerful tool in organometallic chemistry,
«NJC symposium», Strasbourg, France, 12 avril 2011,
Odile Eisenstein,
Computational determination of reaction mechanisms. Some Pros and Cons,
«Gordon Conference Inorganic Reaction Mechanisms», Galveston, Etats-Unis, 06-11 mars 2011,

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,
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, 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,
«NSF summer school on Catalysis», Seattle, Etats-Unis, 19-22 juillet 2010,
Odile Eisenstein,
Determining mechanisms of reaction with DFT calculations,
«Summer school on catalysis», Oviedo, Espagne, 05-08 juillet 2010,

2009

Odile Eisenstein,
Optimizing a catalyst by DFT calculations,
«Frontiers in computational Chemistry. Bridging Chemistry and Biology.», Haifa, Israel, 08 décembre 2009,
Odile Eisenstein,
Computational and Experimental Organometalic Chemistry: A True Love Story,
«Dorothy Crowfoot-Hodgkin (DCH) symposium», Zurich, Suisse, 09 novembre 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,
«ISOM18 International Symposium on Olefin Metathesis», Leipzig, Allemagne, 02-07 août 2009,
Odile Eisenstein,
Computation and experiment companions in chemistry,
«FIGIPAS 2009», Palermo, Italie, 01-04 juillet 2009,
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,
Organometallic chemistry from a DFT perspective,
«13th ICQC International conference on Quantum Chemistry», Helsinki, Finlande, 22-27 juin 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,
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,

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,
«IDECAT», Porquerolles, France, 01-05 juin 2008,

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,
Optimizing a catalyst with DFT calculations,
«Gordon Conference on Organometallic Chemistry», Newport, Rhode-Island, Etats-Unis, 8-13 juillet 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,
Reaction mechanisms in organometallic chemistry from a computational perspective,
«Réunion Scientifique SANOFI-Aventis», La Londe Les Maures, France, 01-04 avril 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,

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,
Reactivity of lanthanides complexes with sigma bonds from a DFT perspective,
«ETTMC 2006», Barcelone, Espagne, 28-30 septembre 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,
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,
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,
Simple ideas for d0 olefin metathesis catalyst design from a DFT perspective,
«International Franco-Chinese Workshop on catalysis», Rennes , France, 21-23 juillet 2006,

2005

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,

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,

2017

Odile Eisenstein and Hélène Gérard
Structure, Bonding, and Reactivity of Organoaluminum Molecular Species: A Computational Perspective, 1-32
Patai's Chemistry of Functional Groups, , 2017.

2015

Lionel Perrin, Kevin Carr, David McKay, Claire McMullin, Stuart Macgregor and Odile Eisenstein
Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?, 1-37
Computational Studies in Organometallic Chemistry,
Éditions Stuart A. Macgregor, Odile Eisenstein, , 2015.

Institut Charles Gerhardt Montpellier - Direction

UMR 5253 - CNRS/UM/ENSCM

Université de Montpellier
Place Eugène Bataillon
CC 1700 - Bâtiment 17 -1er étage
Tel: +33 (0)4 67 14 93 50
Email: direction@icgm.fr

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