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Page Personnelle de David BALCELLS

Post-Doc 01/2007-12/2009
Catalyse et Interfaces

Institut Charles GERHARDT- CNRS 5253
Chimie Théorique, Méthodologies, Modélisation
Université Montpellier 2
Place Eugène Bataillon
34 095 Montpellier Cedex 5

  • David Balcells, Eric Clot, Odile Eisenstein, Ainara Nova and Lionel Perrin
    Deciphering Selectivity in Organic Reactions: A Multifaceted Problem,
    Acc. Chem. Res. 2016, 49, 1070-1078
  • David Balcells, Odile Eisenstein, Mats Tilset and Ainara Nova
    Coordination and insertion of alkenes and alkynes in AuIII complexes: nature of the intermediates from a computational perspective,
    Dalton Trans. 2016, 45, 5504-5513
  • 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
  • Eirin Langseth, Margaret l. Scheuermann, David Balcells, Werner Kaminsky, Karen i. Goldberg, Odile Eisenstein, Richard N. Heyn and Mats Tilset
    Generation and Structural Characterization of a Gold(III) Alkene Complex,
    Angew. Chem. Int. Ed. 2013, 52, 1660-1663
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein
    C-H Oxidation by Hydroxo Manganese(V) Porphyrins. A DFT Study.,
    Chem. Commun. 20091772-1774
  • David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein
    A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X=H2O, OH-, O2-) from a DFT study,
    Inorg. Chem. 2008, 47, 10090-10099
  • 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
  • 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
  • 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