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Odile Eisenstein, Ph.D. - Publications

Affiliations: 
Chemistry Université de Montpellier/CNRS 
Area:
Theoretical Chemistry
Website:
http://ctmm.icgm.fr/spip.php?rubrique76
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311 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Beweries T, Buchmeiser MR, Bugden FE, Champness NR, Chanbasha B, Costas M, Echeverria J, Eisenstein O, Ferguson C, Goodall JC, Gramage-Doria R, Greenhalgh M, Gyton M, Ham R, Kennepohl P, et al. Make - underpinning concepts of the synthesis of systems where non-covalent interactions are important: general discussion. Faraday Discussions. PMID 37486614 DOI: 10.1039/d3fd90012f  0.495
2023 Chanbasha B, Costas M, Echeverría J, Eisenstein O, Greenhalgh M, Kennepohl P, Kirrander A, Linnebank PR, Macgregor SA, Mahmudov KT, Martín-Fernández C, Meeus E, Morris J, Perutz RN, Poater A, et al. Model - state-of-the-art modelling and computational analysis of reactive sites: general discussion. Faraday Discussions. PMID 37477596 DOI: 10.1039/d3fd90015k  0.494
2023 Altus KM, Beweries T, Champness NR, Duhme-Klair A, Eisenstein O, Ham R, Hatcher LE, Herres-Pawlis S, Johnson CL, Kennepohl P, Linnebank PR, Liu WC, Macgregor SA, Mahmudov KT, Martín-Fernández C, et al. Measure - understanding of structural and electronic changes occurring within the relevant timescale of catalytic systems: general discussion. Faraday Discussions. PMID 37436132 DOI: 10.1039/d3fd90016a  0.347
2023 Beweries T, Buchmeiser MR, Champness NR, Costas M, Duhme-Klair A, Echeverría J, Eisenstein O, Ferguson CTJ, Goodall JC, Gramage-Doria R, Gyton M, Ham R, Herres-Pawlis S, Johnson CL, Kennepohl P, et al. Manipulate - techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion. Faraday Discussions. PMID 37436131 DOI: 10.1039/d3fd90013d  0.495
2023 Castro AC, Cascella M, Perutz RN, Raynaud C, Eisenstein O. Solid-State F NMR Chemical Shift in Square-Planar Nickel-Fluoride Complexes Linked by Halogen Bonds. Inorganic Chemistry. 62: 4835-4846. PMID 36920236 DOI: 10.1021/acs.inorgchem.2c04063  0.517
2020 Yang J, Postils V, Lipschutz MI, Fasulo M, Raynaud C, Clot E, Eisenstein O, Tilley TD. Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates. Chemical Science. 11: 5043-5051. PMID 34122961 DOI: 10.1039/d0sc00997k  0.658
2020 Raynaud C, Norbert-Agaisse E, James BR, Eisenstein O. P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere. Inorganic Chemistry. PMID 33156986 DOI: 10.1021/acs.inorgchem.0c02256  0.522
2020 Peltzer RM, Gauss J, Eisenstein O, Cascella M. The Grignard Reaction - Unraveling a Chemical Puzzle. Journal of the American Chemical Society. PMID 31951398 DOI: 10.1021/Jacs.9B11829  0.361
2020 Yang J, Postils V, Lipschutz MI, Fasulo M, Raynaud C, Clot E, Eisenstein O, Tilley TD. Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates Chemical Science. 11: 5043-5051. DOI: 10.1039/D0Sc00997K  0.654
2019 Bauer M, Cadge J, Davies D, Durand DJ, Eisenstein O, Ess D, Fey N, Gallarati S, George M, Hamilton A, Harvey J, Hintermair U, Hulme AN, Ishii Y, Jensen VR, et al. Computational and theoretical approaches for mechanistic understanding: general discussion. Faraday Discussions. PMID 31764927 DOI: 10.1039/C9Fd90073J  0.406
2019 Aoki Y, Bauer M, Braun T, Cadge J, Davies D, Durand DJ, Eisenstein O, Ess D, Fairlamb I, Fey N, Gallarati S, George M, Greaves M, Halse M, Hamilton A, et al. Physical methods for mechanistic understanding: general discussion. Faraday Discussions. PMID 31755887 DOI: 10.1039/C9Fd90070E  0.387
2019 Aoki Y, Braun T, Davies D, Eisenstein O, Fairlamb I, Fey N, George M, Goult C, Hamilton A, Huang Z, Ishii Y, Jakoobi M, Kuwata S, Lloyd-Jones G, Love J, et al. Understanding unusual element-element bond formation and activation: general discussion. Faraday Discussions. PMID 31755882 DOI: 10.1039/C9Fd90071C  0.45
2019 Aoki Y, Bauer M, Braun T, Cadge JA, Clarke GE, Durand DJ, Eisenstein O, Gallarati S, Greaves M, Harvey J, Haynes A, Hintermair U, Hulme AN, Ishii Y, Jakoobi M, et al. Mechanistic insight into organic and industrial transformations: general discussion. Faraday Discussions. PMID 31754665 DOI: 10.1039/C9Fd90072A  0.382
2019 Eisenstein O. Concluding remarks for "Mechanistic Processes in Organometallic Chemistry": the importance of a multidisciplinary approach. Faraday Discussions. PMID 31650992 DOI: 10.1039/C9Fd00101H  0.308
2019 Gordon CP, Raynaud C, Andersen RA, Copéret C, Eisenstein O. Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds. Accounts of Chemical Research. PMID 31339693 DOI: 10.1021/Acs.Accounts.9B00225  0.589
2018 Gordon CP, Culver DB, Conley MP, Eisenstein O, Andersen RA, Copéret C. π-Bond Character in Metal-Alkyl Compounds for C-H Activation: How, When and Why? Journal of the American Chemical Society. PMID 30525557 DOI: 10.1021/Jacs.8B11951  0.438
2018 Gordon CP, Shirase S, Yamamoto K, Andersen RA, Eisenstein O, Copéret C. NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d group 4 metal complexes. Proceedings of the National Academy of Sciences of the United States of America. PMID 29891699 DOI: 10.1073/Pnas.1803382115  0.405
2018 Gordon CP, Yamamoto K, Searles K, Shirase S, Andersen RA, Eisenstein O, Copéret C. Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift. Chemical Science. 9: 1912-1918. PMID 29675237 DOI: 10.1039/C7Sc05039A  0.352
2018 Bruffaerts J, Vasseur A, Singh S, Masarwa A, Didier D, Oskar L, Perrin L, Eisenstein O, Marek I. Zirconocene-Mediated Selective C-C Bond Cleavage of Strained Carbocycles: Scope and Mechanism. The Journal of Organic Chemistry. PMID 29537856 DOI: 10.1021/Acs.Joc.7B03115  0.672
2018 Halbert S, Ispas S, Raynaud C, Eisenstein O. Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects New Journal of Chemistry. 42: 1356-1367. DOI: 10.1039/C7Nj03922K  0.694
2018 Artús Suàrez L, Culakova Z, Balcells D, Bernskoetter WH, Eisenstein O, Goldberg KI, Hazari N, Tilset M, Nova A. The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides Acs Catalysis. 8: 8751-8762. DOI: 10.1021/Acscatal.8B02184  0.385
2018 Lipke MC, Poradowski M, Raynaud C, Eisenstein O, Tilley TD. Catalytic Olefin Hydrosilations Mediated by Ruthenium η3-H2Si σ Complexes of Primary and Secondary Silanes Acs Catalysis. 8: 11513-11523. DOI: 10.1021/Acscatal.8B02161  0.584
2017 Estes DP, Gordon CP, Fedorov A, Liao WC, Ehrhorn H, Bittner C, Zier ML, Bockfeld D, Chan KW, Eisenstein O, Raynaud C, Tamm M, Copéret C. Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR and Chemical Shift Analysis. Journal of the American Chemical Society. PMID 29083916 DOI: 10.1021/Jacs.7B09934  0.557
2017 Gordon CP, Yamamoto K, Liao WC, Allouche F, Andersen RA, Copéret C, Raynaud C, Eisenstein O. Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors. Acs Central Science. 3: 759-768. PMID 28776018 DOI: 10.1021/Acscentsci.7B00174  0.525
2017 Eisenstein O, Milani J, Perutz RN. Selectivity of C-H Activation and Competition between C-H and C-F Bond Activation at Fluorocarbons. Chemical Reviews. PMID 28653537 DOI: 10.1021/Acs.Chemrev.7B00163  0.426
2017 Yamamoto K, Gordon CP, Liao WC, Copéret C, Raynaud C, Eisenstein O. Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes. Angewandte Chemie (International Ed. in English). PMID 28590040 DOI: 10.1002/Anie.201701537  0.562
2017 Peltzer RM, Eisenstein O, Nova A, Cascella M. How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran. The Journal of Physical Chemistry. B. PMID 28358509 DOI: 10.1021/Acs.Jpcb.7B02716  0.417
2017 Tang S, Eisenstein O, Nakao Y, Sakaki S. Aromatic C–H σ-Bond Activation by Ni0, Pd0, and Pt0 Alkene Complexes: Concerted Oxidative Addition to Metal vs Ligand-to-Ligand H Transfer Mechanism Organometallics. 36: 2761-2771. DOI: 10.1021/Acs.Organomet.7B00256  0.436
2016 Balcells D, Clot E, Eisenstein O, Nova A, Perrin L. Deciphering Selectivity in Organic Reactions: A Multifaceted Problem. Accounts of Chemical Research. PMID 27152927 DOI: 10.1021/Acs.Accounts.6B00099  0.759
2016 Balcells D, Eisenstein O, Tilset M, Nova A. Coordination and insertion of alkenes and alkynes in Au(III) complexes: nature of the intermediates from a computational perspective. Dalton Transactions (Cambridge, England : 2003). PMID 26905649 DOI: 10.1039/C5Dt05014F  0.456
2016 Halbert S, Coperet C, Raynaud C, Eisenstein O. Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts. Journal of the American Chemical Society. PMID 26787258 DOI: 10.1021/Jacs.5B12597  0.746
2016 Rozenel SS, Perrin L, Eisenstein O, Andersen RA. Experimental and DFT Computational Study of β-Me and β-H Elimination Coupled with Proton Transfer: From Amides to Enamides in Cp*2MX (M = La, Ce) Organometallics. 36: 97-108. DOI: 10.1021/Acs.Organomet.6B00677  0.682
2015 Vasseur A, Perrin L, Eisenstein O, Marek I. Remote functionalization of hydrocarbons with reversibility enhanced stereocontrol. Chemical Science. 6: 2770-2776. PMID 29142680 DOI: 10.1039/C5Sc00445D  0.7
2015 Jia HP, Gouré E, Solans-Monfort X, Llop Castelbou J, Chow C, Taoufik M, Eisenstein O, Quadrelli EA. Hydrazine N-N Bond Cleavage over Silica-Supported Tantalum-Hydrides. Inorganic Chemistry. PMID 26650850 DOI: 10.1021/Acs.Inorgchem.5B01541  0.378
2015 Liu HJ, Landis C, Raynaud C, Eisenstein O, Tilley TD. Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes. Journal of the American Chemical Society. 137: 9186-94. PMID 26135519 DOI: 10.1021/Jacs.5B05571  0.603
2015 Vasseur A, Perrin L, Eisenstein O, Marek I. Remote functionalization of hydrocarbons with reversibility enhanced stereocontrol Chemical Science. 6: 2770-2776. DOI: 10.1039/c5sc00445d  0.584
2015 Solans-Monfort X, Copéret C, Eisenstein O. Metallacyclobutanes from schrock-type d0 metal alkylidene catalysts: Structural preferences and consequences in alkene metathesis Organometallics. 34: 1668-1680. DOI: 10.1021/Acs.Organomet.5B00147  0.385
2014 Liu HJ, Guihaumé J, Davin T, Raynaud C, Eisenstein O, Tilley TD. 1,2-hydrogen migration to a saturated ruthenium complex via reversal of electronic properties for tin in a stannylene-to-metallostannylene conversion. Journal of the American Chemical Society. 136: 13991-4. PMID 25247392 DOI: 10.1021/Ja507799E  0.597
2014 Bair JS, Schramm Y, Sergeev AG, Clot E, Eisenstein O, Hartwig JF. Linear-selective hydroarylation of unactivated terminal and internal olefins with trifluoromethyl-substituted arenes. Journal of the American Chemical Society. 136: 13098-101. PMID 25171744 DOI: 10.1021/Ja505579F  0.621
2014 Liu HJ, Raynaud C, Eisenstein O, Tilley TD. Cyclometalated N-heterocyclic carbene complexes of ruthenium for access to electron-rich silylene complexes that bind the Lewis acids CuOTf and AgOTf. Journal of the American Chemical Society. 136: 11473-82. PMID 25050912 DOI: 10.1021/Ja5054237  0.636
2014 Perrin L, Werkema EL, Eisenstein O, Andersen RA. Two [1,2,4-(Me3C)3C5H2]2CeH molecules are involved in hydrogenation of pyridine to piperidine as shown by experiments and computations. Inorganic Chemistry. 53: 6361-73. PMID 24746028 DOI: 10.1021/Ic500133Y  0.741
2014 Castro B, Chaudret R, Ricci G, Kurz M, Ochsenbein P, Kretzschmar G, Kraft V, Rossen K, Eisenstein O. Nonclassical CH-π supramolecular interactions in artemisinic acid favor a single conformation, yielding high diastereoselectivity in the reduction with diazene. The Journal of Organic Chemistry. 79: 5939-47. PMID 24611689 DOI: 10.1021/Jo500233Z  0.423
2014 Hennum M, Fliegl H, Gundersen LL, Eisenstein O. Mechanistic insights on the stereoselective nucleophilic 1,2-addition to sulfinyl imines. The Journal of Organic Chemistry. 79: 2514-21. PMID 24588551 DOI: 10.1021/Jo402802J  0.325
2014 Nova A, Suh HW, Schmeier TJ, Guard LM, Eisenstein O, Hazari N, Maseras F. An unusual example of hypervalent silicon: a five-coordinate silyl group bridging two palladium or nickel centers through a nonsymmetrical four-center two-electron bond. Angewandte Chemie (International Ed. in English). 53: 1103-8. PMID 24338980 DOI: 10.1002/Anie.201307618  0.549
2014 Aasheim JH, Fliegl H, Uggerud E, Bonge-Hansen T, Eisenstein O. Stereoselectivity through a network of non-classical CH weak interactions: A prospective study of a bicyclic organocatalytic scaffold New Journal of Chemistry. 38: 5975-5982. DOI: 10.1039/C4Nj01460J  0.358
2014 Nova A, Taylor DJ, Blacker AJ, Duckett SB, Perutz RN, Eisenstein O. Computational studies explain the importance of two different substituents on the chelating bis(amido) ligand for transfer hydrogenation by bifunctional Cp*Rh(III) catalysts Organometallics. 33: 3433-3442. DOI: 10.1021/Om500356E  0.406
2014 Gerard H, Eisenstein O. ChemInform Abstract: Conducting a Theoretical Study of a Reaction Mechanism: Why, What, How? Cheminform. 45: no-no. DOI: 10.1002/chin.201445296  0.656
2013 Berkefeld A, Piers WE, Parvez M, Castro L, Maron L, Eisenstein O. Decamethylscandocinium-hydrido-(perfluorophenyl)borate: Fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide Chemical Science. 4: 2152-2162. DOI: 10.1039/C3Sc50145K  0.601
2013 Werkema EL, Castro L, Maron L, Eisenstein O, Andersen RA. Cleaving bonds in CH3OSO2CF3 with [1,2,4-(Me3C)3C5H2]2CeH; An experimental and computational study New Journal of Chemistry. 37: 132-142. DOI: 10.1039/C2Nj40624A  0.663
2012 Schley ND, Halbert S, Raynaud C, Eisenstein O, Crabtree RH. Symmetrical hydrogen bonds in iridium(III) alkoxides with relevance to outer sphere hydrogen transfer. Inorganic Chemistry. 51: 12313-23. PMID 23106391 DOI: 10.1021/Ic301601C  0.755
2012 Solans-Monfort X, Chow C, Gouré E, Kaya Y, Basset JM, Taoufik M, Quadrelli EA, Eisenstein O. Successive heterolytic cleavages of H2 achieve N2 splitting on silica-supported tantalum hydrides: a DFT proposed mechanism. Inorganic Chemistry. 51: 7237-49. PMID 22712747 DOI: 10.1021/Ic300498B  0.419
2012 Berkefeld A, Piers WE, Parvez M, Castro L, Maron L, Eisenstein O. Carbon monoxide activation via O-bound CO using decamethylscandocinium-hydridoborate ion pairs. Journal of the American Chemical Society. 134: 10843-51. PMID 22670831 DOI: 10.1021/Ja300591V  0.592
2012 Poblador-Bahamonde AI, Raynaud C, Eisenstein O. Structures of d4 MH3X: a computational study of the influence of the metal and the ligands. Inorganic Chemistry. 51: 5705-15. PMID 22564150 DOI: 10.1021/Ic3001448  0.59
2012 Solans-Monfort X, Copéret C, Eisenstein O. Oxo vs imido alkylidene d 0-metal species: How and why do they differ in structure, activity, and efficiency in alkene metathesis? Organometallics. 31: 6812-6822. DOI: 10.1021/Om300576R  0.391
2012 Werkema EL, Castro L, Maron L, Eisenstein O, Andersen RA. Selectivity in the C-H activation reaction of CH 3OSO 2CH 3 with [1,2,4-(Me 3C) 3C 5H 2] 2CeH or [1,2,4-(Me 3C) 3C 5H 2][1,2-(Me 3C) 2-4-(Me 2CCH 2)C 5H 2]Ce: To choose or not to choose Organometallics. 31: 870-881. DOI: 10.1021/Om200842T  0.638
2012 Guihaumé J, Halbert S, Eisenstein O, Perutz RN. Hydrofluoroarylation of alkynes with Ni catalysts. C-H activation via ligand-to-ligand hydrogen transfer, an alternative to oxidative addition Organometallics. 31: 1300-1314. DOI: 10.1021/Om2005673  0.741
2012 Zhou M, Balcells D, Parent AR, Crabtree RH, Eisenstein O. Cp* iridium precatalysts for selective C-H oxidation via direct oxygen insertion: A joint experimental/computational study Acs Catalysis. 2: 208-218. DOI: 10.1021/Cs2005899  0.324
2011 Poblador-Bahamonde AI, Poteau R, Raynaud C, Eisenstein O. DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes: searching for trends and accurate values. Dalton Transactions (Cambridge, England : 2003). 40: 11321-6. PMID 21975698 DOI: 10.1039/C1Dt11135C  0.548
2011 Dobereiner GE, Nova A, Schley ND, Hazari N, Miller SJ, Eisenstein O, Crabtree RH. Iridium-catalyzed hydrogenation of N-heterocyclic compounds under mild conditions by an outer-sphere pathway. Journal of the American Chemical Society. 133: 7547-62. PMID 21510610 DOI: 10.1021/Ja2014983  0.395
2011 Clot E, Eisenstein O, Jasim N, Macgregor SA, McGrady JE, Perutz RN. C-F and C-H bond activation of fluorobenzenes and fluoropyridines at transition metal centers: how fluorine tips the scales. Accounts of Chemical Research. 44: 333-48. PMID 21410234 DOI: 10.1021/Ar100136X  0.702
2011 Gouré E, Avenier P, Solans-Monfort X, Veyre L, Baudouin A, Kaya Y, Taoufik M, Basset JM, Eisenstein O, Quadrelli EA. Heterolytic cleavage of ammonia N-H bond by bifunctional activation in silica-grafted single site Ta(V) imido amido surface complex. Importance of the outer sphere NH3 assistance New Journal of Chemistry. 35: 1011-1019. DOI: 10.1039/C1Nj20032A  0.426
2010 Booth CH, Kazhdan D, Werkema EL, Walter MD, Lukens WW, Bauer ED, Hu YJ, Maron L, Eisenstein O, Head-Gordon M, Andersen RA. Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines. Journal of the American Chemical Society. 132: 17537-49. PMID 21090709 DOI: 10.1021/Ja106902S  0.588
2010 Blakemore JD, Schley ND, Balcells D, Hull JF, Olack GW, Incarvito CD, Eisenstein O, Brudvig GW, Crabtree RH. Half-sandwich iridium complexes for homogeneous water-oxidation catalysis. Journal of the American Chemical Society. 132: 16017-29. PMID 20964386 DOI: 10.1021/Ja104775J  0.346
2010 Barros N, Eisenstein O, Maron L. Catalytic hydrosilylation of olefins with organolanthanide complexes: a DFT study. Part II: Influence of the substitution on olefin and silane. Dalton Transactions (Cambridge, England : 2003). 39: 10757-67. PMID 20936209 DOI: 10.1039/C0Dt00330A  0.649
2010 Barros N, Eisenstein O, Maron L. Catalytic hydrosilylation of olefins with organolanthanides: A DFT study. Part I: Hydrosilylation of propene by SiH4. Dalton Transactions (Cambridge, England : 2003). 39: 10749-56. PMID 20936203 DOI: 10.1039/C0Dt00329H  0.604
2010 Guihaumé J, Clot E, Eisenstein O, Perutz RN. Importance of palladium-carbon bond energies in direct arylation of polyfluorinated benzenes. Dalton Transactions (Cambridge, England : 2003). 39: 10510-9. PMID 20931129 DOI: 10.1039/C0Dt00296H  0.651
2010 Tanabe T, Brennessel WW, Clot E, Eisenstein O, Jones WD. Synthesis, structure, and reductive elimination in the series Tp'Rh(PR3)(Ar(F))H; determination of rhodium-carbon bond energies of fluoroaryl substituents. Dalton Transactions (Cambridge, England : 2003). 39: 10495-509. PMID 20924525 DOI: 10.1039/C0Dt00157K  0.641
2010 Werkema EL, Andersen RA, Maron L, Eisenstein O. The reaction of bis(1,2,4-tri-t-butylcyclopentadienyl)ceriumbenzyl, Cp'2CeCH2Ph, with methylhalides: a metathesis reaction that does not proceed by a metathesis transition state. Dalton Transactions (Cambridge, England : 2003). 39: 6648-60. PMID 20631948 DOI: 10.1039/B918103B  0.647
2010 Solans-Monfort X, Copéret C, Eisenstein O. Shutting down secondary reaction pathways: the essential role of the pyrrolyl ligand in improving silica supported d(0)-ML4 alkene metathesis catalysts from DFT calculations. Journal of the American Chemical Society. 132: 7750-7. PMID 20481452 DOI: 10.1021/Ja101597S  0.409
2010 Hull JF, Balcells D, Sauer EL, Raynaud C, Brudvig GW, Crabtree RH, Eisenstein O. Manganese catalysts for C-H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways. Journal of the American Chemical Society. 132: 7605-16. PMID 20481432 DOI: 10.1021/Ja908744W  0.593
2010 Guihaumé J, Raynaud C, Eisenstein O, Perrin L, Maron L, Tilley TD. Facile interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(mu-H)SnH2]: DFT investigations of hafnocene stannyl complexes as masked stannylenes. Angewandte Chemie (International Ed. in English). 49: 1816-9. PMID 20135660 DOI: 10.1002/Anie.200906476  0.814
2010 Balcells D, Clot E, Eisenstein O. C-H bond activation in transition metal species from a computational perspective. Chemical Reviews. 110: 749-823. PMID 20067255 DOI: 10.1021/Cr900315K  0.605
2010 Werkema EL, Yahia A, Maron L, Eisenstein O, Andersen RA. Splitting a C-O bond in dialkylethers with bis(1,2,4-tri-tert- butylcyclopentadienyl)cerium hydride does not occur by a σ-bond metathesis pathway: A combined experimental and DFT computational study New Journal of Chemistry. 34: 2189-2196. DOI: 10.1039/C0Nj00261E  0.633
2010 Nova A, Balcells D, Schley ND, Dobereiner GE, Crabtree RH, Eisenstein O. An experimental-theoretical study of the factors that affect the switch between ruthenium-catalyzed dehydrogenative amide formation versus amine alkylation Organometallics. 29: 6548-6558. DOI: 10.1021/Om101015U  0.382
2010 Werkema EL, Yahia A, Maron L, Eisenstein O, Andersen RA. Bridging silyl groups in σ-bond metathesis and [1,2]-shifts. Experimental and computational study of the reaction between cerium metallocenes and MeOSiMe3 Organometallics. 29: 5103-5110. DOI: 10.1021/Om1003286  0.661
2010 Kraft BM, Clot E, Eisenstein O, Brennessel WW, Jones WD. Mechanistic investigation of vinylic carbon-fluorine bond activation of perfluorinated cycloalkenes using Cp*2ZrH2 and Cp*2ZrHF Journal of Fluorine Chemistry. 131: 1122-1132. DOI: 10.1016/J.Jfluchem.2010.05.003  0.637
2010 HARTWIG JF, WALTZ KM, MUHORO CN, HE X, EISENSTEIN O, BOSQUE R, MASERAS F. ChemInform Abstract: Hydrocarbon Functionalization by Late-Metal Boryls and Chemistry of Titanocene-Bound Catecholborane Cheminform. 28: no-no. DOI: 10.1002/chin.199740342  0.439
2010 CLOT E, LEFORESTIER C, EISENSTEIN O, PELISSIER M. ChemInform Abstract: Dynamics on an ab initio Surface for Calculating JHH NMR Exchange Coupling. The Case of OsH3X(PH3)2 Cheminform. 26: no-no. DOI: 10.1002/chin.199525002  0.496
2009 Kennedy DF, Nova A, Willis AC, Eisenstein O, Messerle BA. The mechanism of N-vinylindole formation via tandem imine formation and cycloisomerisation of o-ethynylanilines. Dalton Transactions (Cambridge, England : 2003). 10296-304. PMID 19921065 DOI: 10.1039/B915269E  0.372
2009 Blacker AJ, Clot E, Duckett SB, Eisenstein O, Grace J, Nova A, Perutz RN, Taylor DJ, Whitwood AC. Synthesis and structure of "16-electron" rhodium(III) catalysts fortransfer hydrogenation of a cyclic imine: mechanistic implications. Chemical Communications (Cambridge, England). 6801-3. PMID 19885484 DOI: 10.1039/B912943J  0.642
2009 Evans ME, Burke CL, Yaibuathes S, Clot E, Eisenstein O, Jones WD. Energetics of C-H bond activation of fluorinated aromatic hydrocarbons using a [Tp'Rh(CNneopentyl)] complex. Journal of the American Chemical Society. 131: 13464-73. PMID 19708667 DOI: 10.1021/Ja905057W  0.651
2009 Balcells D, Moles P, Blakemore JD, Raynaud C, Brudvig GW, Crabtree RH, Eisenstein O. Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective. Dalton Transactions (Cambridge, England : 2003). 5989-6000. PMID 19623399 DOI: 10.1039/B905317D  0.587
2009 Berthoud R, Rendón N, Blanc F, Solans-Monfort X, Copéret C, Eisenstein O. Metal fragment isomerisation upon grafting a d(2) ML4 perhydrocarbyl Os complex on a silica surface: origin and consequence. Dalton Transactions (Cambridge, England : 2003). 5879-86. PMID 19623388 DOI: 10.1039/B901669D  0.439
2009 Hull JF, Balcells D, Blakemore JD, Incarvito CD, Eisenstein O, Brudvig GW, Crabtree RH. Highly active and robust Cp* iridium complexes for catalytic water oxidation. Journal of the American Chemical Society. 131: 8730-1. PMID 19496565 DOI: 10.1021/Ja901270F  0.305
2009 Clot E, Mégret C, Eisenstein O, Perutz RN. Exceptional sensitivity of metal-aryl bond energies to ortho-fluorine substituents: influence of the metal, the coordination sphere, and the spectator ligands on M-C/H-C bond energy correlations. Journal of the American Chemical Society. 131: 7817-27. PMID 19453181 DOI: 10.1021/Ja901640M  0.646
2009 Booth CH, Walter MD, Kazhdan D, Hu YJ, Lukens WW, Bauer ED, Maron L, Eisenstein O, Andersen RA. Decamethylytterbocene complexes of bipyridines and diazabutadienes: multiconfigurational ground states and open-shell singlet formation. Journal of the American Chemical Society. 131: 6480-91. PMID 19385617 DOI: 10.1021/Ja809624W  0.612
2009 Balcells D, Raynaud C, Crabtree RH, Eisenstein O. C-H oxidation by hydroxo manganese(v) porphyrins: a DFT study. Chemical Communications (Cambridge, England). 1772-4. PMID 19294291 DOI: 10.1039/B821029B  0.535
2009 Werkema EL, Andersen RA, Yahia A, Maron L, Eisenstein O. Hydrogen for X-group exchange in CH 3X (X ) Cl, Br, I, OMe, and NMe 2) by monomeric [1,2,4-(Me 3C) 3C 5H 2] 2CeH: Experimental and computational support for a carbenoid mechanism Organometallics. 28: 3173-3185. DOI: 10.1021/Om9001846  0.643
2009 Perrin L, Maron L, Eisenstein O, Tilley TD. Bond activations of PhSiH 3 by Cp 2SmH: A mechanistic investigation by the DFT method Organometallics. 28: 3767-3775. DOI: 10.1021/Om900106N  0.763
2009 Maron L, Eisenstein O, Andersen RA. The bond between CO and Cp' 3U in Cp' 3U(CO) involves back-bonding from the Cp' 3U ligand-based orbitals of π-symmetry, where Cp' represents a substituted cyclopentadienyl ligand Organometallics. 28: 3629-3635. DOI: 10.1021/Om801098B  0.64
2009 Avenier P, Solans-Monfort X, Veyre L, Renili F, Basset JM, Eisenstein O, Taoufik M, Quadrelli EA. H/D exchange on silica-grafted tantalum(V) imido amido [(≡SiO) 2Ta(V)(NH)(NH2)] synthesized from either ammonia or dinitrogen: IR and DFT evidence for heterolytic splitting of D 2 Topics in Catalysis. 52: 1482-1491. DOI: 10.1007/S11244-009-9295-0  0.382
2008 Kramer MU, Robert D, Arndt S, Zeimentz PM, Spaniol TP, Yahia A, Maron L, Eisenstein O, Okuda J. Cationic methyl complexes of the rare-earth metals: an experimental and computational study on synthesis, structure, and reactivity. Inorganic Chemistry. 47: 9265-78. PMID 18816050 DOI: 10.1021/Ic801259N  0.617
2008 Balcells D, Raynaud C, Crabtree RH, Eisenstein O. A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH-, O2-) from a DFT study. Inorganic Chemistry. 47: 10090-9. PMID 18788735 DOI: 10.1021/Ic8013706  0.574
2008 Balcells D, Raynaud C, Crabtree RH, Eisenstein O. The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species. Chemical Communications (Cambridge, England). 744-6. PMID 18478710 DOI: 10.1039/B715939K  0.574
2008 Blanc F, Basset JM, Copéret C, Sinha A, Tonzetich ZJ, Schrock RR, Solans-Monfort X, Clot E, Eisenstein O, Lesage A, Emsley L. Dynamics of silica-supported catalysts determined by combining solid-state NMR spectroscopy and DFT calculations. Journal of the American Chemical Society. 130: 5886-900. PMID 18402450 DOI: 10.1021/Ja077749V  0.617
2008 Leduc AM, Salameh A, Soulivong D, Chabanas M, Basset JM, Copéret C, Solans-Monfort X, Clot E, Eisenstein O, Böhm VP, Röper M. Beta-H transfer from the metallacyclobutane: a key step in the deactivation and byproduct formation for the well-defined silica-supported rhenium alkylidene alkene metathesis catalyst. Journal of the American Chemical Society. 130: 6288-97. PMID 18402448 DOI: 10.1021/Ja800189A  0.63
2008 Câmpian MV, Clot E, Eisenstein O, Helmstedt U, Jasim N, Perutz RN, Whitwood AC, Williamson D. Stereochemical nonrigidity of a chiral rhodium boryl hydride complex: a sigma-borane complex as transition state for isomerization. Journal of the American Chemical Society. 130: 4375-85. PMID 18327937 DOI: 10.1021/Ja077357O  0.646
2008 Balcells D, Raynaud C, Crabtree RH, Eisenstein O. The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: Electronic nature of the active species (Chemical Communications (2008) (744-746) DOI: 10.1039/b715939k) Chemical Communications. 6610. DOI: 10.1039/b819970c  0.492
2008 Balcells D, Nova A, Clot E, Gnanamgari D, Crabtree RH, Eisenstein O. Mechanism of homogeneous iridium-catalyzed alkylation of amines with alcohols from a DFT study Organometallics. 27: 2529-2535. DOI: 10.1021/Om800134D  0.592
2008 Barros N, Eisenstein O, Maron L, Tilley TD. DFT investigation of the catalytic hydromethylation of olefins by scandocenes. 2. Influence of the ansa ligand on propene and isobutene hydromethylation Organometallics. 27: 2252-2257. DOI: 10.1021/Om701270W  0.635
2008 Barone CR, Cini R, Clot E, Eisenstein O, Maresca L, Natile G, Tamasi G. A NMR, X-ray, and DFT combined study on the regio-chemistry of nucleophilic addition to platinum(II) coordinated terminal olefins Journal of Organometallic Chemistry. 693: 2819-2827. DOI: 10.1016/J.Jorganchem.2008.05.040  0.641
2007 Voutchkova AM, Feliz M, Clot E, Eisenstein O, Crabtree RH. Imidazolium carboxylates as versatile and selective N-heterocyclic carbene transfer agents: synthesis, mechanism, and applications. Journal of the American Chemical Society. 129: 12834-46. PMID 17900114 DOI: 10.1021/Ja0742885  0.625
2007 Avenier P, Taoufik M, Lesage A, Solans-Monfort X, Baudouin A, de Mallmann A, Veyre L, Basset JM, Eisenstein O, Emsley L, Quadrelli EA. Dinitrogen dissociation on an isolated surface tantalum atom. Science (New York, N.Y.). 317: 1056-60. PMID 17717179 DOI: 10.1126/Science.1143078  0.379
2007 Poater A, Solans-Monfort X, Clot E, Copéret C, Eisenstein O. Understanding d(0)-olefin metathesis catalysts: which metal, which ligands? Journal of the American Chemical Society. 129: 8207-16. PMID 17559212 DOI: 10.1021/Ja070625Y  0.6
2007 Clot E, Eisenstein O, Crabtree RH. Computational structure-activity relationships in H2 storage: how placement of N atoms affects release temperatures in organic liquid storage materials. Chemical Communications (Cambridge, England). 2231-3. PMID 17534500 DOI: 10.1039/B705037B  0.568
2007 Clot E, Eisenstein O, Jones WD. Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment. Proceedings of the National Academy of Sciences of the United States of America. 104: 6939-44. PMID 17412834 DOI: 10.1073/Pnas.0609454104  0.668
2007 Werkema EL, Maron L, Eisenstein O, Andersen RA. Reactions of monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: an experimental and computational study. Journal of the American Chemical Society. 129: 2529-41. PMID 17286402 DOI: 10.1021/Ja066482H  0.678
2007 Leung CH, Voutchkova AM, Crabtree RH, Balcells D, Eisenstein O. Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines Green Chemistry. 9: 976-979. DOI: 10.1039/B706164A  0.308
2007 Perrin L, Eisenstein O, Maron L. Chemoselectivity in σ bond activation by lanthanocene complexes from a DFT perspective: Reactions of Cp2LnR (R = CH3, H, SiH3) with SiH4 and CH3-SiH3 New Journal of Chemistry. 31: 549-555. DOI: 10.1039/B617425F  0.798
2007 Barros N, Maynau D, Maron L, Eisenstein O, Zi G, Andersen RA. Single but stronger UO, double but weaker UNMe bonds: The tale told by Cp2UO and Cp2UNR Organometallics. 26: 5059-5065. DOI: 10.1021/Om700628E  0.642
2007 Crabtree R, Eisenstein O, Clot E. Hydrogen storage in azaheterocyclic organic liquids Acs National Meeting Book of Abstracts.  0.468
2006 Clot E, Mégret C, Eisenstein O, Perutz RN. Validation of the M-C/H-C bond enthalpy relationship through application of density functional theory. Journal of the American Chemical Society. 128: 8350-7. PMID 16787100 DOI: 10.1021/Ja061803A  0.633
2006 Poater A, Solans-Monfort X, Clot E, Copéret C, Eisenstein O. DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr-C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties. Dalton Transactions (Cambridge, England : 2003). 3077-87. PMID 16786066 DOI: 10.1039/B604481F  0.677
2006 Barros N, Eisenstein O, Maron L. DFT studies of the methyl exchange reaction between Cp2M-CH3 or Cp*2M-CH3 (Cp = C5H5, Cp* = C5Me5, M = Y, Sc, Ln) and CH4. Does M ionic radius control the reaction? Dalton Transactions (Cambridge, England : 2003). 3052-7. PMID 16786063 DOI: 10.1039/B600021E  0.652
2006 Solans-Monfort X, Filhol JS, Copéret C, Eisenstein O. Structure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst, [(≡SiO)Re(≡CR)(=CHR)(CH 2R)], through DFT periodic calculations: Silica is just a large siloxy ligand New Journal of Chemistry. 30: 842-850. DOI: 10.1039/B603426H  0.357
2006 Barros N, Eisenstein O, Maron L, Tilley TD. DFT investigation of the catalytic hydromethylation of α-olefins by metallocenes. 1. Differences between scandium and lutetium in propene hydromethylation Organometallics. 25: 5699-5708. DOI: 10.1021/Om060498Z  0.58
2006 Besora M, Maseras F, Lledós A, Eisenstein O. Silyl, hydrido silylene or alternative bonding modes: The many possible structures of [(C5H5)(PH3)IrX]+ (X = SiHR2 and SiR3; R = H, CH3, SiH3, and Cl) Organometallics. 25: 4748-4755. DOI: 10.1021/Om0603971  0.598
2006 Rhers B, Salameh A, Baudouin A, Quadrelli EA, Taoufik M, Copéret C, Lefebvre F, Basset JM, Solans-Monfort X, Eisenstein O, Lukens WW, Lopez LPH, Sinha A, Schrock RR. A well-defined, silica-supported tungsten imido alkylidene olefin metathesis catalyst Organometallics. 25: 3554-3557. DOI: 10.1021/Om060279D  0.387
2006 Solans-Monfort X, Eisenstein O. DFT calculations of NMR JC-H coupling constants: An additional tool to characterize the α-agostic interaction in high oxidation state M-alkylidene complexes (M = Re, Mo and Ta) Polyhedron. 25: 339-348. DOI: 10.1016/J.Poly.2005.08.015  0.401
2005 Appelhans LN, Zuccaccia D, Kovacevic A, Chianese AR, Miecznikowski JR, Macchioni A, Clot E, Eisenstein O, Crabtree RH. An anion-dependent switch in selectivity results from a change of C-H activation mechanism in the reaction of an imidazolium salt with IrH5(PPh3)2. Journal of the American Chemical Society. 127: 16299-311. PMID 16287324 DOI: 10.1021/Ja055317J  0.62
2005 Solans-Monfort X, Clot E, Copéret C, Eisenstein O. d0 Re-based olefin metathesis catalysts, Re([triple bond]CR)(=CHR)(X)(Y): the key role of X and Y ligands for efficient active sites. Journal of the American Chemical Society. 127: 14015-25. PMID 16201824 DOI: 10.1021/Ja053528I  0.635
2005 Werkema EL, Messines E, Perrin L, Maron L, Eisenstein O, Andersen RA. Hydrogen for fluorine exchange in CH4-xFx by monomeric [1,2,4-(Me3C)3C5H2]2CeH: experimental and computational studies. Journal of the American Chemical Society. 127: 7781-95. PMID 15913368 DOI: 10.1021/ja0504800  0.758
2005 Maron L, Werkema EL, Perrin L, Eisenstein O, Andersen RA. Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)3C5H2]2CeH: experimental and computational studies. Journal of the American Chemical Society. 127: 279-92. PMID 15631477 DOI: 10.1021/Ja0451012  0.765
2005 Aballay A, Clot E, Eisenstein O, Garland MT, Godoy F, Klahn AH, Muñoz JC, Oelckers B. Selectivity in C-Cl bond activation of dichloroarenes by photogenerated Cp*Re(CO)2: Combined experimental and DFT studies New Journal of Chemistry. 29: 226-231. DOI: 10.1039/B410265G  0.659
2005 Solans-Monfort X, Clot E, Copéret C, Eisenstein O. Understanding structural and dynamic properties of well-defined rhenium-based olefin metathesis catalysts, Re(≡CR)(=CHR)(X)(Y), from DFT and QM/MM calculations Organometallics. 24: 1586-1597. DOI: 10.1021/Om048997S  0.619
2005 Perrin L, Maron L, Eisenstein O. Lanthanoid Complexes: Electronic Structure and H?H, C?H, and Si?H Bond Activation from a DFT Perspective Cheminform. 36. DOI: 10.1002/chin.200508251  0.756
2004 Clot E, Eisenstein O, Weng TC, Penner-Hahn J, Caulton KG. Is the allylpalladium structure altered between solid and solutions? Journal of the American Chemical Society. 126: 9079-84. PMID 15264841 DOI: 10.1021/Ja049091G  0.627
2004 Clot E, Chen J, Lee DH, Sung SY, Appelhans LN, Faller JW, Crabtree RH, Eisenstein O. Double geminal C-H activation and reversible alpha-elimination in 2-aminopyridine iridium(III) complexes: the role of hydrides and solvent in flattening the free energy surface. Journal of the American Chemical Society. 126: 8795-804. PMID 15250733 DOI: 10.1021/Ja048473J  0.643
2004 Clot E, Mégret C, Kraft BM, Eisenstein O, Jones WD. Defluorination of perfluoropropene using Cp*2ZrH2 and Cp2ZrHF: a mechanism investigation from a joint experimental-theoretical perspective. Journal of the American Chemical Society. 126: 5647-53. PMID 15113236 DOI: 10.1021/Ja0499243  0.646
2004 Perrin L, Maron L, Eisenstein O. Modelling Me5C5 for reactivity studies in (η5-C5Me5)2Ln-R: Full DFT and QM/MM approaches New Journal of Chemistry. 28: 1255-1259. DOI: 10.1039/B404478A  0.786
2004 Balcells D, Carbó JJ, Maseras F, Eisenstein O. Self-consistency versus "best-fit" approaches in understanding the structure of metal nitrosyl complexes Organometallics. 23: 6008-6014. DOI: 10.1021/Om049536+  0.578
2003 Perrin L, Maron L, Eisenstein O. Some structural and electronic properties of MX3 (M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH2) from DFT calculations. Faraday Discussions. 124: 25-39; discussion 53. PMID 14527207 DOI: 10.1039/B212276F  0.791
2003 Le Paih J, Monnier F, Dérien S, Dixneuf PH, Clot E, Eisenstein O. Biscarbene-ruthenium complexes in catalysis: novel stereoselective synthesis of (1E,3E)-1,4-disubstituted-1,3-dienes via head-to-head coupling of terminal alkynes and addition of carboxylic acids. Journal of the American Chemical Society. 125: 11964-75. PMID 14505418 DOI: 10.1021/Ja0349554  0.646
2003 Eisenstein O, Hitchcock PB, Khvostov AV, Lappert MF, Maron L, Perrin L, Protchenko AV. Mono-, di-, and Ttianionic beta-diketiminato ligands: a computational study and the synthesis and structure of [(YbL)(3)(THF)], L = [[N(SiMe(3))C(Ph)](2)CH]. Journal of the American Chemical Society. 125: 10790-1. PMID 12952450 DOI: 10.1021/Ja036902S  0.756
2003 Lam WH, Jia G, Lin Z, Lau CP, Eisenstein O. Theoretical studies on the metathesis processes, (Tp(PH3)MR(eta 2-H[bond]CH3)]-->[Tp(PH3)M(CH3)(eta 2-H[bond]R)] (M=Fe, Ru, and Os; R=H and CH3). Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 2775-82. PMID 12866541 DOI: 10.1002/Chem.200204570  0.426
2003 Lo WY, Lam CH, Fung WK, Sun HZ, Yam VW, Balcells D, Maseras F, Eisenstein O. An oscillating C2(2-) unit inside a copper rectangle. Chemical Communications (Cambridge, England). 1260-1. PMID 12809220 DOI: 10.1039/B301842C  0.553
2003 Clot E, Besora M, Maseras F, Mégret C, Eisenstein O, Oelckers B, Perutz RN. Bond energy M-C/H-C correlations: dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents. Chemical Communications (Cambridge, England). 490-1. PMID 12638964 DOI: 10.1039/B210036N  0.713
2003 Maron L, Perrin L, Eisenstein O. CF4 defluorination by Cp2Ln-H: A DFT study Dalton Transactions. 4313-4318. DOI: 10.1039/B308433G  0.779
2003 Ferrando G, Coalter JN, Gérard H, Huang D, Eisenstein O, Caulton KG. Facile C(sp2)/O2CR bond cleavage by Ru or Os New Journal of Chemistry. 27: 1451-1462. DOI: 10.1039/B306111F  0.754
2003 Clot E, Oelckers B, Klahn AH, Eisenstein O, Perutz RN. cis–trans Isomerisation of CpRe(CO)2(H)(ArF)(ArF= C6FnH5−n; n= 0–5) is the rate determining step in C–H activation of fluoroarenes: a DFT study Dalton Transactions. 4065-4074. DOI: 10.1039/B305064E  0.654
2003 Miecznikowski JR, Gründemann S, Albrecht M, Mégret C, Clot E, Faller JW, Eisenstein O, Crabtree RH. Outer sphere anion participation can modify the mechanism for conformer interconversion in Pd pincer complexes Dalton Transactions. 831-838. DOI: 10.1039/B210784H  0.615
2003 Gérard H, Eisenstein O. Olefin insertion in the Ru-H and Ru-F bonds of pentacoordinated d 6 Ru(II) species: A DFT study Dalton Transactions. 839-845. DOI: 10.1039/B209951A  0.741
2003 Gruet K, Clot E, Eisenstein O, Lee DH, Patel B, Macchioni A, Crabtree RH. Ion pairing effects in intramolecular heterolytic H2 activation in an Ir(III) complex: A combined theoretical/experimental study New Journal of Chemistry. 27: 80-87. DOI: 10.1039/B207339K  0.633
2003 Perrin L, Maron L, Eisenstein O, Lappert MF. γ agostic C-H or β agostic Si-C bonds in La{CH(SiMe3)2}3? A DFT study of the role of the ligand New Journal of Chemistry. 27: 121-127. DOI: 10.1039/B206120C  0.785
2003 Perrin L, Maron L, Eisenstein O, Schwartz DJ, Burns CJ, Andersen RA. Bonding of H 2, N 2, Ethylene, and Acetylene to Bivalent Lanthanide Metallocenes: Trends from DFT Calculations on Cp 2M and Cp* 2 M (M = Sm, Eu, Yb) and Experiments with Cp* 2Yb Organometallics. 22: 5447-5453. DOI: 10.1021/Om034206V  0.775
2003 Perrin L, Maron L, Eisenstein O. Some structural and electronic properties of MX3 (M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH 2) from DFT calculations Faraday Discussions. 124: 25-39.  0.66
2003 Clot E, Oelckers B, Klahn AH, Eisenstein O, Perutz RN. Cis-trans isomerisation of CpRe(CO)2(H)(ArF) (ArF = C6FnH5-n; n = 0-5) is the rate determining step in C-H activation of fluoroarenes: A DFT study Journal of the Chemical Society. Dalton Transactions. 4065-4074.  0.539
2003 Lo WY, Lam CH, Fung WKM, Sun HZ, Yam VWW, Balcells D, Maseras F, Eisenstein O. An oscillating C2 2- unit inside a copper rectangle Chemical Communications. 9: 1260-1261.  0.413
2002 Besora M, Maseras F, Lledós A, Eisenstein O. Silyl, hydrido-silylene, or other bonding modes: some unusual structures of [(dhpe)Pt(SiHR2)]+ (dhpe = H2P-CH2-CH2-PH2; R = H, Me, SiH3, Cl, OMe, NMe2) and [(dhpe)Pt(SiR3)](+) (R = Me, Cl) from DFT calculations. Inorganic Chemistry. 41: 7105-12. PMID 12495352 DOI: 10.1021/Ic025911J  0.605
2002 Ferrando-Miguel G, Gérard H, Eisenstein O, Caulton KG. Vinyl C-F cleavage by Os(H)3Cl(P(i)Pr3)2. Inorganic Chemistry. 41: 6440-9. PMID 12444789 DOI: 10.1021/Ic020365F  0.735
2002 Perrin L, Maron L, Eisenstein O. A DFT study of SiH(4) activation by Cp(2)LnH. Inorganic Chemistry. 41: 4355-62. PMID 12184751 DOI: 10.1021/Ic011275Y  0.795
2002 Maron L, Perrin L, Eisenstein O, Andersen RA. Are the carbon monoxide complexes of Cp(2)M (M = Ca, Eu, or Yb) carbon or oxygen bonded? An answer from DFT calculations. Journal of the American Chemical Society. 124: 5614-5. PMID 12010015 DOI: 10.1021/Ja025820L  0.742
2002 Gérard H, Davidson ER, Eisenstein O. Comparison of α CH and CF activation in alkyl transition metal complexes: A DFT and CASSCF study Molecular Physics. 100: 533-540. DOI: 10.1080/00268970110092357  0.732
2002 Kovacevic A, Gründemann S, Miecznikowski JR, Clot E, Eisenstein O, Crabtree RH. Counter-ion effects switch ligand binding from C-2 to C-5 in kinetic carbenes formed from an imidazolium salt and Irh5(PPHh3)2 Chemical Communications. 8: 2580-2581. DOI: 10.1039/B207588C  0.574
2002 Ferrando-Miguel G, Coalter JN, Gérard H, Huffman JC, Eisenstein O, Caulton KG. Geminal dehydrogenation of ether and amine C(sp3)H2 groups by electron-rich Ru(II) and Os New Journal of Chemistry. 26: 687-700. DOI: 10.1039/B200168N  0.754
2002 Maron L, Perrin L, Eisenstein O. DFT study of CH4 activation by d0 Cl2LnZ (Z = H, CH3) complexes Journal of the Chemical Society, Dalton Transactions. 534-539. DOI: 10.1039/B107698C  0.783
2002 Clot E, Eisenstein O, Dubé T, Faller JW, Crabtree RH. Interplay of weak interactions: An iridium(III) system with an agostic tert-butyl but a nonagostic isopropyl group Organometallics. 21: 575-580. DOI: 10.1021/Om010802I  0.59
2002 Maron L, Eisenstein O, Alary F, Poteau R. Modeling C5H5 with atoms or effective group potential in lanthanide complexes: Isolobality not the determining factor Journal of Physical Chemistry A. 106: 1797-1801. DOI: 10.1021/Jp013693U  0.652
2002 Watson LA, Eisenstein O. Entropy explained: The origin of some simple trends Journal of Chemical Education. 79: 1269. DOI: 10.1021/Ed079P1269  0.316
2002 Eisenstein O, Maron L. DFT studies of some structures and reactions of lanthanides complexes Journal of Organometalic Chemistry. 647: 190-197. DOI: 10.1016/S0022-328X(01)01407-3  0.673
2001 Eisenstein O, Hitchcock PB, Hulkes AG, Lappert MF, Maron L. Cerium masquerading as a group 4 element: synthesis, structure and computational characterisation of [CeCl(N(SiMe3)2)3]. Chemical Communications (Cambridge, England). 1560-1. PMID 12240381 DOI: 10.1039/B103634N  0.562
2001 Ferrando G, Gérard H, Spivak GJ, Coalter JN, Huffman JC, Eisenstein O, Caulton KG. Facile C(sp(2))/OR bond cleavage by Ru or Os. Inorganic Chemistry. 40: 6610-21. PMID 11735470 DOI: 10.1021/Ic010729O  0.748
2001 Perrin L, Clot E, Eisenstein O, Loch J, Crabtree RH. Computed ligand electronic parameters from quantum chemistry and their relation to Tolman parameters, Lever parameters, and Hammett constants. Inorganic Chemistry. 40: 5806-11. PMID 11681889 DOI: 10.1021/Ic0105258  0.729
2001 Maron L, Eisenstein O. DFT study of H--H activation by Cp(2) LnH d(0) complexes. Journal of the American Chemical Society. 123: 1036-9. PMID 11456656 DOI: 10.1021/Ja0033483  0.657
2001 Jaffart J, Etienne M, Maseras F, McGrady JE, Eisenstein O. Equilibria between alpha- and beta-agostic stabilized rotamers of secondary alkyl niobium complexes. Journal of the American Chemical Society. 123: 6000-13. PMID 11414834 DOI: 10.1021/Ja0038169  0.544
2001 Marchenko AV, Gérard H, Eisenstein O, Caulton KG. A comprehensive view of M-H addition across the RC≡CH bond: Frustration culminating in ultimate union New Journal of Chemistry. 25: 1244-1255. DOI: 10.1039/B103815J  0.744
2001 Marchenkoa AV, Gérard H, Eisenstein O, Caulton KG. A comparative study of olefin or acetylene insertion into Ru-H or Os-H of MHCl(CO)(phosphine)2 New Journal of Chemistry. 25: 1382-1388. DOI: 10.1039/B103113A  0.749
2001 Gérard H, Eisenstein O, Lee DH, Chen J, Crabtree RH. Unifying the mechanisms for alkane dehydrogenation and alkene H/D exchange with [IrH2(O2CCF3)(PAr3)2]: The key role of CF3CO2 in the "sticky" alkane route New Journal of Chemistry. 25: 1121-1131. DOI: 10.1039/B101715M  0.748
2001 Carbó JJ, Eisenstein O, Higgitt CL, Klahn AH, Maseras F, Oelckers B, Perutz RN. The reaction of the unsaturated rhenium fragment {Re(η5-C5Me5)-(CO)2} with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(η2-C6H4F2) and a [1,4]-metallotropic shift Journal of the Chemical Society, Dalton Transactions. 1452-1461. DOI: 10.1039/B101101O  0.535
2001 Clot E, Eisenstein O, Crabtree RH. How hydrogen bonding affects ligand binding and fluxionality in transition metal complexes: A DFT study on interligand hydrogen bonds involving HF and H2O New Journal of Chemistry. 25: 66-72. DOI: 10.1039/B006829M  0.648
2001 Maron L, Eisenstein O. DFT modeling of ligands in lanthanide chemistry: Is Ln [N(SiH3)2]3 a model for Ln[N(SiMe3)2]3? New Journal of Chemistry. 25: 255-258. DOI: 10.1039/B005266N  0.604
2001 Brunel L, Carré, F, Dutremez SG, Guérin C, Dahan F, Eisenstein O, Sini G. Intermolecular C−H···O and C−H···π Interactions in the Chloroform Solvate (CH3)3Si−C⋮C−C⋮C−Si(OCH2CH2)3N·2CHCl3:  Crystallographic, Spectroscopic, and DFT Studies Organometallics. 20: 47-54. DOI: 10.1021/Om000567O  0.346
2000 Maseras F, Lledós A, Clot E, Eisenstein O. Transition metal polyhydrides: from qualitative ideas to reliable computational studies. Chemical Reviews. 100: 601-36. PMID 11749246 DOI: 10.1021/Cr980397D  0.635
2000 Gottschalk-Gaudig T, Huffman JC, Gérard H, Eisenstein O, Caulton KG. Unsaturated Ru(0) species with a constrained bis-phosphine ligand: [Ru(CO)2(tBu2PCH2CH2PtBu2)]2. Comparison to [Ru(CO)2(PtBu2Me)2]. Inorganic Chemistry. 39: 3957-62. PMID 11198847 DOI: 10.1021/Ic9911320  0.749
2000 Coalter JN, Bollinger JC, Eisenstein O, Caulton KG. R-Group reversal of isomer stability for RuH(X)L2(CCHR) vs. Ru(X)L2(CCH2R): Access to four-coordinate ruthenium carbenes and carbynes New Journal of Chemistry. 24: 925-927. DOI: 10.1039/B006971J  0.364
2000 Coalter JN, Bollinger JC, Huffman JC, Werner-Zwanziger U, Caulton KG, Davidson ER, Gérard H, Clot E, Eisenstein O. Coordinated carbenes from electron-rich olefins on RuHCl(PPr3/(i))2 New Journal of Chemistry. 24: 9-26. DOI: 10.1039/A907624G  0.811
2000 Gérard H, Clot E, Giessner-Prettre C, Caulton KG, Davidson ER, Eisenstein O. Fate of CH2 double bond CHE (E = H, OMe) in the presence of unsaturated Ru(X) (H)L2 q+ (X = Cl, q = 0; X = CO, q = 1): highly sensitive to X and E Organometallics. 19: 2291-2298. DOI: 10.1021/Om991002Z  0.783
2000 Huang D, Bollinger JC, Streib WE, Folting K, Young V, Eisenstein O, Caulton KG. 14-electron ruthenium(II) hydride, [RuH(CO)(PtBu2Me)2]BAr′4 (Ar′ = 3,5-(C6H3)(CF3)2): synthesis, structure, and reactivity toward alkenes and oxygen ligands Organometallics. 19: 2281-2290. DOI: 10.1021/Om9910017  0.398
2000 Maron L, Eisenstein O. Do f electrons play a role in the lanthanide-ligand bonds? A DFT study of Ln(NR2)3; R = H, SiH3 Journal of Physical Chemistry A. 104: 7140-7143. DOI: 10.1021/Jp0010278  0.383
2000 Gottschalk-Gaudig T, Huffman JC, Gérard H, Eisenstein O, Caulton KG. Unsaturated Ru(0) species with a constrained bis-phosphine ligand: [Ru(CO)2((t)Bu2PCH2CH2P(t)Bu2)]2. Comparison to [Ru(CO)2(P(t)Bu2Me)2] Inorganic Chemistry. 39: 3957-3962. DOI: 10.1021/ic9911320  0.642
1999 Gérard H, Clot E, Eisenstein O. 18-Electron Os(X)(CHR)(Cl)(CO)L2 (X = H, Cl): Not octahedral and metastable? New Journal of Chemistry. 23: 495-498. DOI: 10.1039/A809997I  0.791
1999 Lee DH, Patel BP, Clot E, Eisenstein O, Crabtree RH. Heterolytic dihydrogen activation in an iridium complex with a pendant basic group Chemical Communications. 297-298. DOI: 10.1039/A808601J  0.643
1999 Huang D, Gérard H, Clot E, Young V, Streib WE, Eisenstein O, Caulton KG. L′ = CO vs Cl- transposition: Remarkable consequences for the product of (L′)-Ru(L)2-(H) and vinyl ether Organometallics. 18: 5441-5443. DOI: 10.1021/Om990649G  0.775
1999 Buil ML, Eisenstein O, Esteruelas MA, García-Yebra C, Gutiérrez-Puebla E, Oliván M, Oñate E, Ruiz N, Tajada MA. Reactions of New Osmium-Dihydride Complexes with Terminal Alkynes: Metallacyclopropene versus Metal-Carbyne. Influence of the Alkyne Substituent Organometallics. 18: 4949-4959. DOI: 10.1021/Om990426Q  0.414
1999 Renkema KB, Bosque R, Streib WE, Maseras F, Eisenstein O, Caulton KG. Phosphine dissociation mediates C-H cleavage of fluoroarenes by OsH(C6H5) (CO) (P(t)Bu2Me)2 Journal of the American Chemical Society. 121: 10895-10907. DOI: 10.1021/Ja990523A  0.554
1999 Gottschalk-Gaudig T, Huffman JC, Caulton KG, Gérard H, Eisenstein O. Solution and solid-state structure of Ru(CO)2(Bu2P1C2H4P(t)Bu2): Square planar and monomeric? [13] Journal of the American Chemical Society. 121: 3242-3243. DOI: 10.1021/Ja9842619  0.66
1999 Cooper AC, Clot E, Huffman JC, Streib WE, Maseras F, Eisenstein O, Caulton KG. Computational and experimental test of steric influence on agostic interactions: A homologous series for Ir(III) Journal of the American Chemical Society. 121: 97-106. DOI: 10.1021/Ja981727E  0.735
1999 Chisholm MH, Folting K, Lynn ML, Tiedtke DB, Lemoigno F, Eisenstein O. Nitrido dimers and trimers of Tungsten supported by tBuMe2SiO and CF3Me2CO ligands, respectively. Factors influencing the reductive cleavage of nitriles by Tungsten - Tungsten triple bonds and an analysis of the structure of the cyclotrimer Chemistry - a European Journal. 5: 2318-2326. DOI: 10.1002/(Sici)1521-3765(19990802)5:8<2318::Aid-Chem2318>3.0.Co;2-G  0.363
1998 Jaffart J, Mathieu R, Etienne M, McGrady JE, Eisenstein O, Maseras F. Observing and modelling energetically close α- And β-carbon-hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex Chemical Communications. 2011-2012. DOI: 10.1039/A805993D  0.533
1998 Ujaque G, Maseras F, Eisenstein O, Liable-Sands L, Rheingold AL, Yao W, Crabtree RH. Breaking an electronically preferred symmetry by steric effects in a series of [Ir(biph)X(QR3)2] compounds (X = Cl or I, Q = P or As) New Journal of Chemistry. 22: 1493-1498. DOI: 10.1039/A804840A  0.563
1998 Budzichowski TA, Chisholm MH, Huffman JC, Kramer KS, Eisenstein O. Polynuclear metal hydrido alkoxides. Preparation and characterization of Mo4(μ-H)3(OBut)7(HNMe 2) and [K(18-crown-6)][Mo4(μ4-H)(OR)12] (R = Pri or CH2But) Journal of the Chemical Society - Dalton Transactions. 2563-2568. DOI: 10.1039/A803253J  0.395
1998 Cooper AC, Eisenstein O, Caulton KG. 16-Electron, non-π-stabilized Ir(H)2(H2)(PBu2 tPh)2 + and 18-electron Ir(H)2(H2)2(PBu2 tPh) 2 +: Fluxionality and H/D exchange as independent processes New Journal of Chemistry. 22: 307-309. DOI: 10.1039/A801330F  0.367
1998 Maseras F, Eisenstein O. Opposing steric and electronic contributions in OsCl2H2(PPr3 i)2. A theoretical study of an unusual structure New Journal of Chemistry. 22: 5-9. DOI: 10.1039/A706748H  0.555
1998 Macgregor SA, Eisenstein O, Whittlesey MK, Perutz RN. A theoretical study of [M(PH3)4] (M = Ru or Fe), models for the highly reactive d8 intermediates [M(dmpe)2] (dmpe = Me2PCH2CH2PMe2). Zero activation energies for addition of CO and oxidative addition of H2 Journal of the Chemical Society - Dalton Transactions. 291-300. DOI: 10.1039/A706081E  0.492
1998 Spivak GJ, Coalter JN, Oliván M, Eisenstein O, Caulton KG. Osmium converts terminal olefins to carbynes: α-hydrogen migration redox isomers with reversed stability for ruthenium and for osmium Organometallics. 17: 999-1001. DOI: 10.1021/Om9711382  0.419
1998 Oliván M, Clot E, Eisenstein O, Caulton KG. Hydride is not a spectator ligand in the formation of hydrido vinylidene from terminal alkyne and ruthenium and osmium hydrides: Mechanistic differences Organometallics. 17: 3091-3100. DOI: 10.1021/Om971109R  0.648
1998 Huang D, Oliván M, Huffman JC, Eisenstein O, Caulton KG. CO-induced C(sp2)/C(sp) coupling on Ru and Os: A comparative study Organometallics. 17: 4700-4706. DOI: 10.1021/Om970961V  0.428
1998 Oliván M, Clot E, Eisenstein O, Caulton KG. Isomeric hydrido/vinylidene, MH(halide)(C=CH2)L2, and ethylidyne, M(halide) (C-CH3)L2 (M = Os, Ru; L = phosphine), are energetically similar but not interconverting Organometallics. 17: 897-901. DOI: 10.1021/Om9709493  0.612
1998 Bosque R, Clot E, Fantacci S, Maseras F, Eisenstein O, Perutz RN, Renkema KB, Caulton KG. Inertness of the Aryl−F Bond toward Oxidative Addition to Osmium and Rhodium Complexes:  Thermodynamic or Kinetic Origin? Journal of the American Chemical Society. 120: 12634-12640. DOI: 10.1021/Ja9824573  0.696
1998 Coalter JN, Spivak GJ, Gerard H, Clot E, Davidson ER, Eisenstein O, Caulton KG. Carbene complexes from olefins, using RuHCl(P(i)Pr3)2. Influence of the olefin substituent [14] Journal of the American Chemical Society. 120: 9388-9389. DOI: 10.1021/Ja980518R  0.752
1998 Maseras F, Lockwood MA, Eisenstein O, Rothwell IP. Four-electron reduction of diazo compounds at a single Tungsten Metal Center: A theoretical study of the mechanism Journal of the American Chemical Society. 120: 6598-6602. DOI: 10.1021/Ja973977L  0.586
1998 Ujaque G, Cooper AC, Maseras F, Eisenstein O, Caulton KG. Computational evidence of the importance of substituent bulk on agostic interactions in Ir(H)2(P(t)Bu2Ph)2 + Journal of the American Chemical Society. 120: 361-365. DOI: 10.1021/Ja9729894  0.622
1998 Rosa P, Ricard L, Le Floch P, Mathey F, Sini G, Eisenstein O. Synthesis, Unusual Trigonal Prismatic Geometry, and Theoretical Study of the Homoleptic Tris-(2,2′-biphosphinine) Complexes of Chromium, Molybdenum, and Tungsten Inorganic Chemistry. 37: 3154-3158. DOI: 10.1021/Ic980042C  0.404
1998 Crabtree RH, Eisenstein O, Sini G, Peris E. New types of hydrogen bonds Journal of Organometallic Chemistry. 567: 7-11. DOI: 10.1016/S0022-328X(98)00661-5  0.337
1998 Sini G, Eisenstein O, Yao W, Crabtree RH. Intermolecular ReH·HX hydrogen bonding (X N, C) involving ReH5(PPh3)3 Inorganica Chimica Acta. 280: 26-29. DOI: 10.1016/S0020-1693(98)00231-X  0.391
1998 Clot E, Eisenstein O. Influence of ancillary ligands on the kinetics and the thermodynamics of H2 addition to IrXH2(PR3)2 (X = Cl, Br, I and R = H, Me): Comparison between density functional theory and perturbation theory Journal of Physical Chemistry A. 102: 3592-3598.  0.549
1997 Clark JR, Pulvirenti AL, Fanwick PE, Sigalas M, Eisenstein O, Rothwell IP. Structural Distortions in Six-Coordinate Adducts of Niobium(V) and Tantalum(V). Inorganic Chemistry. 36: 3623-3631. PMID 11670053 DOI: 10.1021/Ic970331L  0.393
1997 Oliván M, Eisenstein O, Caulton KG. New access to vinylidenes from ruthenium polyhydrides Organometallics. 16: 2227-2229. DOI: 10.1021/Om970095M  0.424
1997 Ogasawara M, Maseras F, Gallego-Planas N, Kawamura K, Ito K, Toyota K, Streib WE, Komiya S, Eisenstein O, Caulton KG. Competition between steric and electronic control of structure in Ru(CO) 2L 2L′ complexes Organometallics. 16: 1979-1993. DOI: 10.1021/Om9700775  0.494
1997 Kuhlman R, Clot E, Leforestier C, Streib WE, Eisenstein O, Caulton KG. Quantum exchange coupling: A hypersensitive indicator of weak interactions Journal of the American Chemical Society. 119: 10153-10169. DOI: 10.1021/Ja970603J  0.595
1997 Ogasawara M, Huang D, Streib WE, Huffman JC, Gallego-Planas N, Maseras F, Eisenstein O, Caulton KG. RuX(CO)(NO)L2 and Ru(CO)(NO)L2 +: Ru(0) or Ru(II) or in between? Journal of the American Chemical Society. 119: 8642-8651. DOI: 10.1021/Ja970563J  0.583
1997 Bosque R, Maseras F, Eisenstein O, Patel BP, Yao W, Crabtree RH. Site Preference Energetics, Fluxionality, and Intramolecular M−H···H−N Hydrogen Bonding in a Dodecahedral Transition Metal Polyhydride† Inorganic Chemistry. 36: 5505-5511. DOI: 10.1021/Ic970084L  0.599
1997 Yao W, Eisenstein O, Crabtree RH. Interactions between C-H and N-H bonds and d8 square planar metal complexes: Hydrogen bonded or agostic? Inorganica Chimica Acta. 254: 105-111. DOI: 10.1016/S0020-1693(97)84386-1  0.376
1997 Heyn RH, Macgregor SA, Nadasdi TT, Ogasawara M, Eisenstein O, Caulton KG. Is π-donation the only way? Unprecedented unsaturated Ru(II) species devoid of π-donor ligands Inorganica Chimica Acta. 259: 5-26. DOI: 10.1016/S0020-1693(97)05439-X  0.546
1997 Ujaque G, Maseras F, Eisenstein O. Different van der Waals radii for organic and inorganic halogen atoms: A significant improvement in IMOMM performance Theoretical Chemistry Accounts. 96: 146-150. DOI: 10.1007/S002140050216  0.564
1997 Huang D, Streib WE, Eisenstein O, Caulton KG. [Ru(Ph)(CO)(PtBu2Me)2]+: A Unique 14-Electron Ru11 Complex with Two Agostic Interactions† Angewandte Chemie. 36: 2004-2006. DOI: 10.1002/Anie.199720041  0.308
1997 Maseras F, Eisenstein O. A simple algorithm for the assignment of coordination polyhedron to seven-coordinate species New Journal of Chemistry. 21: 961-967.  0.417
1997 Bosque R, Maseras F, Eisenstein O, Patel BP, Yao W, Crabtree RH. Site Preference Energetics, Fluxionality, and Intramolecular M-H⋯H-N Hydrogen Bonding in a Dodecahedral Transition Metal Polyhydride Inorganic Chemistry. 36: 5505-5511.  0.486
1996 Crabtree RH, Siegbahn PE, Eisenstein O, Rheingold AL, Koetzle TF. A new intermolecular interaction: unconventional hydrogen bonds with element-hydride bonds as proton acceptor. Accounts of Chemical Research. 29: 348-54. PMID 19904922 DOI: 10.1021/Ar950150S  0.331
1996 Gusev DG, Kuhlman RL, Renkema KB, Eisenstein O, Caulton KG. Structure and H(2)-Loss Energies of OsHX(H(2))(CO)L(2) Complexes (L = P(t-Bu)(2)Me, P(i-Pr)(3); X = Cl, I, H): Attempted Correlation of (1)J(H-D), T(1min), and DeltaG(). Inorganic Chemistry. 35: 6775-6783. PMID 11666842 DOI: 10.1021/Ic960693D  0.37
1996 Hartwig JF, Muhoro CN, He X, Eisenstein O, Bosque R, Maseras F. Catecholborane bound to titanocene. Unusual coordination of ligand σ-bonds Journal of the American Chemical Society. 118: 10936-10937. DOI: 10.1021/Ja962086V  0.569
1996 Ogasawara M, Macgregor SA, Streib WE, Folting K, Eisenstein O, Caulton KG. Characterization and Reactivity of an Unprecedented Unsaturated Zero-Valent Ruthenium Species:  Isolable, Yet Highly Reactive Journal of the American Chemical Society. 118: 10189-10199. DOI: 10.1021/Ja960967W  0.527
1996 Ogasawara M, Maseras F, Gallego-Planas N, Streib WE, Eisenstein O, Caulton KG. Unexpected Coexistence of Isomeric Forms and Unusual Structures of Ru(CO)2L3 Inorganic Chemistry. 35: 7468-7469. DOI: 10.1021/Ic960742M  0.507
1995 Lu Z, Jun C, de Gala SR, Sigalas MP, Eisenstein O, Crabtree RH. Geometrically Distorted and Redox-Active Organometallic Iridium Complexes Containing Biphenyl-2,2'-diyl Organometallics. 14: 1168-1175. DOI: 10.1021/Om00003A018  0.321
1995 Ogasawara M, Macgregor SA, Streib WE, Folting K, Eisenstein O, Caulton KG. Isolable, Unsaturated Ru(0) in Ru(CO)2(PtBu2Me)2: Not Isostructural with Rh(I) in Rh(CO)2(PR3)2+ Journal of the American Chemical Society. 117: 8869-8870. DOI: 10.1021/Ja00139A028  0.481
1995 Peris E, Lee JC, Rambo JR, Eisenstein O, Crabtree RH. Factors Affecting the Strength of N-H.cntdot..cntdot..cntdot.H-Ir Hydrogen Bonds Journal of the American Chemical Society. 117: 3485-3491. DOI: 10.1021/Ja00117A017  0.365
1995 Clot E, Leforestier C, Eisenstein O, Pelissier M. Dynamics on an ab Initio Surface for Calculating JHH NMR Exchange Coupling. The Case of OsH3X(PH3)2 Journal of the American Chemical Society. 117: 1797-1799. DOI: 10.1021/Ja00111A018  0.591
1995 Gusev DG, Kuhlman R, Rambo JR, Berke H, Eisenstein O, Caulton KG. Structural and Dynamic Properties of OsH2X2L2 (X = Cl, Br, I; L = PiPr3) Complexes: Interconversion between Remarkable Non-Octahedral Isomers Journal of the American Chemical Society. 117: 281-292. DOI: 10.1021/Ja00106A031  0.553
1995 Johnson TJ, Folting K, Streib WE, Martin JD, Huffman JC, Jackson SA, Eisenstein O, Caulton KG. Pi -Stabilized, Yet Reactive, Half-Sandwich Cp*Ru(Pr3)X Compounds : Synthesis, Structure, And Bonding Inorganic Chemistry. 34: 488-499. DOI: 10.1021/Ic00106A010  0.328
1995 Guyot A, Spitz R, Journaud C, Eisenstein O. A mechanistic approach to MgCl2 supported stereospecific propene polymerization: A new model of active sites Macromolecular Symposia. 89: 39-54. DOI: 10.1002/Masy.19950890107  0.317
1995 Wessel J, Lee JC, Peris E, Yap GPA, Fortin JB, Ricci JS, Sini G, Albinati A, Koetzle TF, Eisenstein O, Rheingold AL, Crabtree RH. An unconventional intermolecular three-center N-H⋯H2Re hydrogen bond in crystalline [ReH5(PPh3)3]·indole·C 6H6 Angewandte Chemie (International Edition in English). 34: 2507-2509. DOI: 10.1002/Anie.199525071  0.372
1995 Chisholm MH, Folting-Streib K, Tiedtke DB, Lemoigno F, Eisenstein O. Solid-State and Solution Structures of[{NW(OC(CH3)2CF3)3}3] and Factors Favoring the Metathesis of CN and WW Triple Bonds in Reactions Involving Organic Nitriles and Ditungsten Hexaalkoxides Angewandte Chemie International Edition in English. 34: 110-112. DOI: 10.1002/Anie.199501101  0.366
1995 Chisholm MH, Folting-Streib K, Tiedtke DB, Lemoigno F, Eisenstein O. Struktur von [{NW(OC(CH3)2CF3)3}3] im Kristall und in Lösung; Faktoren, die die Metathese von C-N- und W-W-Dreifachbindungen bei Reaktionen mit organischen Nitrilen und Diwolframhexaalkoxiden begünstigen Angewandte Chemie. 107: 61-63. DOI: 10.1002/Ange.19951070108  0.32
1994 Begley MJ, Eisenstein O, Hubberstey P, Jackson S, Russell CE, Walton PH. Three- and four-co-ordinate copper(I) complexes: 1:1 and 1:2 1-cyanoguanidine-copper(I) halide adducts Journal of the Chemical Society, Dalton Transactions. 1935-1942. DOI: 10.1039/Dt9940001935  0.333
1994 Bianchini C, Caulton KG, Chardon C, Doublet M, Eisenstein O, Jackson SA, Johnson TJ, Meli A, Peruzzini M. The Mechanism of Acetylene Cyclotrimerization Catalyzed by the fac-IrP3+ Fragment: The Relationship between Fluxionality and Catalysis Organometallics. 13: 2010-2023. DOI: 10.1021/Om00017A067  0.319
1994 Sini G, Macgregor SA, Eisenstein O, Teuben JH. Why Is .beta.-Me Elimination Only Observed in d0 Early-Transition-Metal Complexes? An Organometallic Hyperconjugation Effect with Consequences for the Termination Step in Ziegler-Natta Catalysis Organometallics. 13: 1049-1051. DOI: 10.1021/om00016a001  0.38
1994 Sini G, Macgregor SA, Eisenstein O, Teuben JH. Why is β-Me elimination only observed in d0 early transition metal complexes? An organometallic hyperconjugation effect with consequences for the termination step in ziegler-natta catalysis Organometallics. 13: 1049-1051. DOI: 10.1021/Om00016A001  0.363
1994 Gusev DG, Kuhlman R, Sini G, Eisenstein O, Caulton KG. Distinct structures for ruthenium and osmium hydrido halides: Os(H)3X(PiPr3)2 (X = Cl, Br, I) are nonoctahedral classical trihydrides with exchange coupling Journal of the American Chemical Society. 116: 2685-2686. DOI: 10.1021/Ja00085A085  0.334
1994 Johnson TJ, Albinati A, Koetzle TF, Ricci J, Eisenstein O, Huffman JC, Caulton KG. OsH5(PMe2Ph)3+: Structure, Reactivity, and Its Use as a Catalyst Precursor for Olefin Hydrogenation and Hydroformylation Inorganic Chemistry. 33: 4966-4976. DOI: 10.1021/Ic00100A021  0.302
1994 Macgregor SA, Lu Z, Eisenstein O, Crabtree RH. Why Nickel(II) Binds CO Best in Trigonal Bipyramidal and Square Pyramidal Geometries and Possible Consequences for CO Dehydrogenase Inorganic Chemistry. 33: 3616-3618. DOI: 10.1021/Ic00094A030  0.415
1994 Chisholm MH, Parkin IP, Streib WE, Eisenstein O. Tungsten (6+) tris(pinacolate) : structure and comments on the preference for an octahedral geometry relative to trigonal prismatic (D3h) for a d0 complex in the presence of strong .pi.-donor ligands. [Erratum to document cited in CA120:123521] Inorganic Chemistry. 33: 3204-3204. DOI: 10.1021/Ic00092A035  0.318
1994 Poulton JT, Sigalas MP, Folting K, Streib WE, Eisenstein O, Caulton KG. RuHX(CO)(PR3)2: Can .nu.CO Be a Probe for the Nature of the Ru-X Bond? Inorganic Chemistry. 33: 1476-1485. DOI: 10.1021/Ic00085A043  0.322
1994 Chisholm MH, Parkin IP, Streib WE, Eisenstein O. Tungsten(6+) Tris(pinacolate): Structure and Comments on the Preference for an Octahedral Geometry Relative to Trigonal Prismatic (D3h) for a d0 Complex in the Presence of Strong .pi.-Donor Ligands Inorganic Chemistry. 33: 812-815. DOI: 10.1021/Ic00082A032  0.314
1993 Lu Z, Jun C, Gala SRd, Sigalas M, Eisenstein O, Crabtree RH. Redox-active organometallic Ir complexes containing biphenyl-2,2′-diyl Journal of the Chemical Society, Chemical Communications. 1877-1880. DOI: 10.1039/C39930001877  0.361
1993 Eckert J, Jensen CM, Jones G, Clot E, Eisenstein O. An extremely low barrier to rotation of dihydrogen in the iridium complex IrClH2(.eta.2-H2)(PiPr3)2 Journal of the American Chemical Society. 115: 11056-11057. DOI: 10.1021/Ja00076A100  0.61
1993 Maitre P, Eisenstein O, Michos D, Luo XL, Siedle AR, Wisnieski L, Zilm KW, Crabtree RH. Borate anion (B11H14-): a nido cage with no hydrogen...hydrogen interaction Journal of the American Chemical Society. 115: 7747-7751. DOI: 10.1021/Ja00070A020  0.372
1993 Albinati A, Bakhmutov VI, Caulton KG, Clot E, Eckert J, Eisenstein O, Gusev DG, Grushin VV, Hauger BE. Reaction of molecular hydrogen (H2) with chlorohydridoiridium phosphines IrHCl2P2 (P = PPr-iso3 or PBu-tert2Ph): stereoelectronic control of the stability of molecular H2 transition metal complexes Journal of the American Chemical Society. 115: 7300-7312. DOI: 10.1021/Ja00069A032  0.6
1993 Kubas GJ, Burns CJ, Eckert J, Johnson SW, Larson AC, Vergamini PJ, Unkefer CJ, Khalsa GRK, Jackson SA, Eisenstein O. Neutron structure and inelastic-neutron-scattering and theoretical studies of molybdenum complex Mo(CO)(H2)[(C6D5)2PC2H4P(C6D5)2]2.cntdot.4.5C6D6, a complex with an extremely low barrier to hydrogen rotation. Implications on the reaction coordinate for H-H cleavage to dihydride Journal of the American Chemical Society. 115: 569-581. DOI: 10.1021/Ja00055A029  0.385
1993 Poulton JT, Sigalas MP, Eisenstein O, Caulton KG. Modulation of reactivity and stereochemistry of substrate binding by the group X in RuHX(CO)(P-tert-Bu2Me)2 Inorganic Chemistry. 32: 5490-5501. DOI: 10.1021/Ic00076A015  0.356
1993 Haakansson M, Oertendahl M, Jagner S, Sigalas MP, Eisenstein O. Splitting dioxygen with mesitylcopper(I). An arylcopper(I) intermediate, formed in a coupling reaction, containing two trapped trigonal pyramidally coordinated oxides Inorganic Chemistry. 32: 2018-2024. DOI: 10.1021/Ic00062A025  0.338
1993 Siebert W, Herter W, Schulz H, Huck S, Pritzkow H, Zhu L, Eisenstein O. Synthesis, X-ray and Electronic Structure of Trinickel Tetradecker Sandwich Complexes {(η5-C5H5)Ni[μ,η5-(CR1)2(BR2)2CR3]}2Ni Chemische Berichte. 126: 1587-1592. DOI: 10.1002/Cber.19931260713  0.369
1992 Eisenstein O, Giessner-Prettre C, Maddaluno J, Stussi D, Weber J. Theoretical study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase. Archives of Biochemistry and Biophysics. 296: 247-55. PMID 1605633 DOI: 10.1016/0003-9861(92)90569-I  0.339
1992 Dessolin M, Eisenstein O, Golfier M, Prangé T, Sautet P. A double ionic mechanism for the Chapman-like rearrangement of imino-ethers to N-alkylmides, in the solid state or in the melt. Theoretical and experimental evidence Journal of the Chemical Society, Chemical Communications. 132-134. DOI: 10.1039/C39920000132  0.507
1992 Riehl JF, Jean Y, Eisenstein O, Pelissier M. Theoretical study of the structures of electron-deficient d6 ML5 complexes. Importance of a .pi.-donating ligand Organometallics. 11: 729-737. DOI: 10.1021/Om00038A035  0.332
1992 Chacon ST, Chisholm MH, Eisenstein O, Huffman JC. Metal alkoxides. Models for metal oxides. 18. Structure, bonding and dynamic behavior of bis(.eta.2-ethylene)hexakis(neopentoxy)ditungsten. Studies of the reversible addition of carbon-carbon double bonds to a tungsten-tungsten triple bond Journal of the American Chemical Society. 114: 8497-8509. DOI: 10.1021/Ja00048A022  0.365
1992 Haakansson M, Jagner S, Clot E, Eisenstein O. Structural variants of tetranuclear L4Cu4X4. Influence of L on the coordination mode of copper(I) Inorganic Chemistry. 31: 5389-5394. DOI: 10.1021/Ic00052A013  0.575
1992 Riehl JF, Pelissier M, Eisenstein O. Influence of a cis hydride on a coordinated molecular hydrogen ligand cis hydride, Ab initio calculations Inorganic Chemistry. 31: 3344-3345. DOI: 10.1021/Ic00042A003  0.338
1992 Burdett JK, Eisenstein O. From three- to four-coordination in copper(I) and silver(I) Inorganic Chemistry. 31: 1758-1762. DOI: 10.1021/Ic00036A007  0.303
1992 Weber J, Morgantini P, Eisenstein O. Molecular graphics investigation of the addition of nucleophiles to (η4-butadiene) M(CO)3 complexes (M = Fe, Co+) Journal of Molecular Structure: Theochem. 254: 343-357. DOI: 10.1016/0166-1280(92)80079-2  0.348
1992 Chisholm MH, Johnston VJ, Eisenstein O, Streib WE. Synthesis, Structure, and Bonding of [CpCoW2(OCH2tBu)6], and Comments on the Combining Properties of CO and CpCo Angewandte Chemie International Edition in English. 31: 896-898. DOI: 10.1002/Anie.199208961  0.315
1991 Chaudret B, Chung G, Eisenstein O, Jackson SA, Lahoz FJ, Lopez JA. Preparation, x-ray molecular structure, and electronic structure of the first 16-electron ruthenium dihydrogen complexes RuH(H2)X(PCy3)2 Journal of the American Chemical Society. 113: 2314-2316. DOI: 10.1021/Ja00006A067  0.33
1990 Antinolo A, Burdett JK, Chaudret B, Eisenstein O, Fajardo M, Jalon F, Lahoz F, Lopez JA, Otero A. Preparation, X-ray crystal and electronic structure of the novel raft cluster [NbAuH2{C5H4(SiMe3)} 2]3 Journal of the Chemical Society, Chemical Communications. 17-19. DOI: 10.1039/C39900000017  0.359
1990 Jackson SA, Eisenstein O. Long-range interaction between nonbonded hydrides. Attractive in the case of transition metals? Journal of the American Chemical Society. 112: 7203-7207. DOI: 10.1021/Ja00176A019  0.408
1990 Van der Sluys LS, Eckert J, Eisenstein O, Hall JH, Huffman JC, Jackson SA, Koetzle TF, Kubas GJ, Vergamini PJ, Caulton KG. An attractive cis-effect of hydride on neighbor ligands: experimental and theoretical studies on the structure and intramolecular rearrangements of Fe(H)2(.eta.2-H2)(PEtPh2)3 Journal of the American Chemical Society. 112: 4831-4841. DOI: 10.1021/Ja00168A030  0.31
1990 Lundquist EG, Folting K, Streib WE, Huffman JC, Eisenstein O, Caulton KG. Reactivity of the molecular hydrogen complex [IrH4(PMe2Ph)3]BF4 towards olefins. The origin of stereochemical rigidity of M(PR3)3(olefin)2 species Journal of the American Chemical Society. 112: 855-863. DOI: 10.1021/Ja00158A054  0.376
1990 Jackson SA, Eisenstein O. Conformation of hydrogen molecule on dinuclear complexes: attractive effect of a cis hydride Inorganic Chemistry. 29: 3910-3914. DOI: 10.1021/Ic00344A056  0.396
1990 Marinelli G, Streib WE, Huffman JC, Caulton KG, Gagné MR, Takats J, Dartiguenave M, Chardon C, Jackson SA, Eisenstein O. The origin of structural variety of alkyne complexes of d8 metals. An example of structural isomerism Polyhedron. 9: 1867-1881. DOI: 10.1016/S0277-5387(00)83999-6  0.414
1990 CAVE RJ, DAVIDSON ER, SAUTET P, CANADELL E, EISENSTEIN O. ChemInform Abstract: Theoretical Study of Models for X2Y2 Zintl Ions Cheminform. 21. DOI: 10.1002/chin.199002001  0.357
1989 Johnson TJ, Huffman JC, Caulton KG, Jackson SA, Eisenstein O. Facile olefin hydrogenation with an osmium dihydrogen complex Organometallics. 8: 2073-2074. DOI: 10.1021/Om00110A044  0.362
1989 Cave RJ, Davidson ER, Sautet P, Canadell E, Eisenstein O. A theoretical study of models for X2Y2 Zintl ions Journal of the American Chemical Society. 111: 8105-8111. DOI: 10.1021/Ja00203A006  0.475
1989 Demolliens A, Eisenstein O, Hiberty PC, Lefour JM, Ohanessian G, Shaik SS, Volatron F. Hypercoordinated XHn+1 radicals for first- and second-row atoms. A valence bond analysis Journal of the American Chemical Society. 111: 5623-5631. DOI: 10.1021/Ja00197A019  0.682
1989 Marinelli G, Rachidi IEI, Streib WE, Eisenstein O, Caulton KG. Alkyne hydrogenation by a dihydrogen complex: synthesis and structure of an unusual iridium-butyne complex Journal of the American Chemical Society. 111: 2346-2347. DOI: 10.1021/Ja00188A083  0.351
1989 Sautet P, Eisenstein O, Canadell E. Electronic transmission coefficient as a tool for the analysis of the effect of impurities and defects on the electronic structure of polymers Chemistry of Materials. 1: 225-231. DOI: 10.1021/Cm00002A012  0.447
1988 Renault A, Cohen-addad C, Lajzerowicz J, Canadell E, Eisenstein O. X-Ray and Theoretical Study of Cyclophane-tetracyanoethylene Charge Transfer Complexes Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics. 164: 179-195. DOI: 10.1080/00268948808072122  0.34
1988 Cauchy D, Jean Y, Eisenstein O, Volatron F. Theoretical study of the conformation of cis-bis(carbene) complexes Organometallics. 7: 829-835. DOI: 10.1021/Om00094A007  0.627
1988 Jean Y, Eisenstein O. Ligand dependent nature of three possible shapes for a d6 pentacoordinated complex Polyhedron. 7: 405-407. DOI: 10.1016/S0277-5387(00)80491-X  0.329
1988 Maouche B, Jean Y, Volatron F, Eisenstein O. Theoretical study of the conformations of cis carbene-acetylene transition metal complexes Journal of Molecular Structure: Theochem. 166: 475-480. DOI: 10.1016/0166-1280(88)80480-9  0.663
1987 Sautet P, Eisenstein O, Nicholas KM. Theoretical analysis of the addition of nucleophiles to (.eta.4-diene)MLn complexes Organometallics. 6: 1845-1849. DOI: 10.1021/Om00152A003  0.529
1987 Volatron F, Eisenstein O. Wittig versus Corey-Chaykovsky Reaction. Theoretical study of the reactivity of phosphonium methylide and sulfonium methylide with formaldehyde Journal of the American Chemical Society. 109: 1-14. DOI: 10.1021/ja00235a001  0.583
1987 VOLATRON F, EISENSTEIN O. ChemInform Abstract: Wittig vs. Corey-Chaykovsky Reaction. A Theoretical Study of the Reactivity of Phosphonium Methylide and Sulfonium Methylide with Formaldehyde. Cheminform. 18. DOI: 10.1002/chin.198720142  0.585
1987 JEAN Y, EISENSTEIN O, VOLATRON F, MAOUCHE B, SEFTA F. ChemInform Abstract: Interaction Between d6 ML5 Metal Fragments and Hydrogen: η2-H2 vs. Dihydride Structure Cheminform. 18. DOI: 10.1002/chin.198710097  0.619
1986 Volatron F, Eisenstein O. Theoretical study of the conformation of cis carbene-olefin-transition metal complexes: back-donation vs. ligand-ligand interaction. Journal of the American Chemical Society. 108: 2173-9. PMID 22175556 DOI: 10.1002/Chin.198634063  0.641
1986 Volatron F, Eisenstein O. Valence bond analysis of hypervalent sulphur compounds Journal of the Chemical Society, Chemical Communications. 301-302. DOI: 10.1039/C39860000301  0.634
1986 Demolliens A, Jean Y, Eisenstein O. Deviation from the ideal octahedral field vs. alkyl distortion in d0 metal-alkyl complexes: a MO study Organometallics. 5: 1457-1464. DOI: 10.1021/Om00138A027  0.32
1986 Jean Y, Eisenstein O, Volatron F, Maouche B, Sefta F. Interaction between d6 ML5 metal fragments and hydrogen: .eta.2-H2 vs. dihydride structure Journal of the American Chemical Society. 108: 6587-6592. DOI: 10.1021/Ja00281A023  0.645
1986 Volatron F, Demolliens A, Lefour JM, Eisenstein O. An ab initio SCF + CI study of the SH3 and SF3 radicals Chemical Physics Letters. 130: 419-422. DOI: 10.1016/0009-2614(86)80497-3  0.646
1986 CANADELL E, EISENSTEIN O, OHANESSIAN G, POBLET JM. ChemInform Abstract: Theoretical Analysis of Radical Addition Reactions: On the Anomalous Behavior of CH3Toward Fluoro-Substituted Olefins (UHF/3-2lG-Rechnungen der CH3-Addition an CF2= CFH und CH2= CFH). Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198607133  0.346
1985 Eisenstein O, Jean Y. Factors favoring an M...H-C interaction in metal-methyl complexes. An MO analysis Journal of the American Chemical Society. 107: 1177-1186. DOI: 10.1021/Ja00291A016  0.359
1984 Curtis MD, Eisenstein O. A molecular orbital analysis of the regioselectivity of nucleophilic addition to .eta.3-allyl complexes and the conformation of the .eta.3-allyl ligand in L3(CO)2(.eta.3-C3H5)Mo(II) complexes Organometallics. 3: 887-895. DOI: 10.1021/Om00084A011  0.383
1984 Canadell E, Eisenstein O, Hughbanks T. Electronic switching of ring orientation in cyclopentadienyl-bridged polymers Inorganic Chemistry. 23: 2435-2440. DOI: 10.1021/Ic00184A016  0.577
1984 Volatron F, Eisenstein O. Theoretical study of the reactivity of phosphonium and sulfonium ylides with carbonyl groups Journal of the American Chemical Society. 106: 6117-6119. DOI: 10.1002/Chin.198503123  0.603
1982 Kiel WA, Lin GY, Constable AG, McCormick FB, Strouse CE, Eisenstein O, Gladysz JA. Synthesis and properties of [(.eta.-C5H5)Re(NO)(PPh3)(:CHC6H5)]+PF6-: a benzylidene complex that is formed by a stereospecific .alpha.-hydride abstraction, exists as two geometric isomers, and undergoes stereospecific nucleophilic attack Journal of the American Chemical Society. 104: 4865-4878. DOI: 10.1021/Ja00382A021  0.348
1982 Hughbanks T, Hoffmann R, Whangbo MH, Stewart KR, Eisenstein O, Canadell E. Electronic origin of the thermochromic effect in 2,2',5,5'-tetramethylbistibole Journal of the American Chemical Society. 104: 3876-3879. DOI: 10.1021/Ja00378A015  0.396
1982 Hoffmann R, Wilker CN, Eisenstein O. On coupling carbenes and carbynes Journal of the American Chemical Society. 104: 632-634. DOI: 10.1021/Ja00366A052  0.376
1982 Wolfe S, Mitchell D, Bernhard Schlegel H, Minot C, Eisenstein O. Theoretical studies of SN2 transition states, the alpha effect Tetrahedron Letters. 23: 615-618. DOI: 10.1016/S0040-4039(00)86904-X  0.494
1982 Hoffmann R, Wilker CN, Eisenstein O. On coupling carbenes and carbynes Cheminform. 13. DOI: 10.1002/Chin.198218076  0.376
1981 Kayser MM, Eisenstein O. Theoretical study of regioselectivity in nucleophilic addition to unsymmetrical cyclic anhydrides. Intrinsic reactivity and influence of the cation Canadian Journal of Chemistry. 59: 2457-2462. DOI: 10.1139/V81-354  0.412
1981 Eisenstein O, Hoffmann R, Rossi AR. Some geometrical and electronic features of the intermediate stages of olefin metathesis Journal of the American Chemical Society. 103: 5582-5584. DOI: 10.1021/Ja00408A057  0.398
1981 Eisenstein O, Hoffmann R. Transition-metal complexed olefins: how their reactivity toward a nucleophile relates to their electronic structure Journal of the American Chemical Society. 103: 4308-4320. DOI: 10.1021/Ja00405A005  0.463
1981 Eisenstein O, Hoffmann R, Rossi AR. Some geometrical and electronic features of the intermediate stages of olefin metathesis Cheminform. 12. DOI: 10.1002/Chin.198150154  0.398
1981 EISENSTEIN O, HOFFMANN R. ChemInform Abstract: TRANSITION-METAL COMPLEXED OLEFINS: HOW THEIR REACTIVITY TOWARD A NUCLEOPHILE RELATES TO THEIR ELECTRONIC STRUCTURE Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198143344  0.476
1980 Hoffmann R, Eisenstein O, Balaban AT. Hypothetical strain-free oligoradicals. Proceedings of the National Academy of Sciences of the United States of America. 77: 5588-92. PMID 16592882 DOI: 10.1073/Pnas.77.10.5588  0.4
1980 Eisenstein O, Hoffmann R. Activation of a coordinated olefin toward nucleophilic attack Journal of the American Chemical Society. 102: 6148-6149. DOI: 10.1021/Ja00539A032  0.433
1980 Eisenstein O, Dunitz JD. Potential Energy Surface of BH4−and Molecular Deformations Induced by an External Cation Israel Journal of Chemistry. 19: 292-298. DOI: 10.1002/Ijch.198000035  0.491
1979 Eisenstein O, Klein J, Lefour J. Electronic control of the stereochemistry of electrophilic and nucleophilic attack on double bonds in 6-membered rings Tetrahedron. 35: 225-228. DOI: 10.1016/S0040-4020(01)99485-2  0.396
1978 Eisenstein O, Procter G, Dunitz JD. Nucleophilic Addition to a Triple Bond; Preliminaryab initio study Helvetica Chimica Acta. 61: 2538-2541. DOI: 10.1002/Chin.197905072  0.548
1976 Eisenstein O, Lefour J, Minot C. Etude perturbationelle de la reactivite electrophile des carbonyles et fonctions analogues. Influence des substituants et de la complexation Tetrahedron Letters. 17: 1681-1684. DOI: 10.1016/S0040-4039(00)92922-8  0.489
1975 Hudson RF, Eisenstein O, Trong Anh N. Influence des substituants alkyles sur la force acide ou basique des alcools et des amines Tetrahedron. 31: 751-756. DOI: 10.1016/0040-4020(75)80079-2  0.77
1973 David S, Eisenstein O, Hehre WJ, Salem L, Hoffmann R. Superjacent orbital control. Interpretation of the anomeric effect Journal of the American Chemical Society. 95: 3806-3807. DOI: 10.1021/Ja00792A062  0.386
1972 Bottin J, Eisenstein O, Minot C, Trong Anh N. Reduction 1,2 ou 1,4 de carbonyles conjugues par les hydrures. Une tentative d'explication. Tetrahedron Letters. 13: 3015-3018. DOI: 10.1016/S0040-4039(01)84997-2  0.759
1972 BOTTIN J, EISENSTEIN O, MINOT C, ANH NT. ChemInform Abstract: 1,2- UND 1,4-REDUKTION KONJUGIERTER CARBONYL-VERBINDUNGEN MIT HYDRIDEN, EINE DISKUSSION DER MECHANISMEN Chemischer Informationsdienst. 3: no-no. DOI: 10.1002/Chin.197243135  0.496
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