Zenfolio | D. Balcells Research :: Computational Chemistry | Publications

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24 - Does the Metal Protect the Ancillary Ligands? C-H Strengthening and Deactivation in Amines and Phosphines upon Metal-Binding
Ainara Nova, David Balcells*
Chem. Commun., 2013

23 - Introducing Copper as Catalyst for Oxidative Alkane Dehydrogenation
Ana Conde, Laia Vilella, David Balcells*, M. Mar Díaz-Requejo*, Agustí Lledós*, Pedro J. Pérez*
J. Am. Chem. Soc., 2013, 135, 3887

22 - Generation and Structural Characterization of a Gold(III) Alkene Complex
Eirin Langseth, Margaret L. Scheuermann, David Balcells, Werner Kaminsky, Karen I. Goldberg, Odile Eisenstein, Richard H. Heyn, Mats Tilset*
Angew. Chem., Int. Ed., 2013, 52, 1660


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21 - Cp* Iridium Catalysts for Selective C-H Oxidation via Direct Oxygen Insertion. A Joint Experimental/Computational Study
Meng Zhou, David Balcells*, Robert H. Crabtree*, Odile Eisenstein*
ACS Catal., 2012, 2, 208


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20 - Basic Ancillary Ligands Promote O-O Bond Formation in Iridium-Catalyzed Water Oxidation. A DFT Study
Laia Vilella, Pietro Vidossich, David Balcells*, Agustí Lledós
Dalton Trans., 2011, 40, 11241


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19 - An experimental-theoretical study of the factors that affect the switch between ruthenium-catalyzed dehydrogenative amide formation versus amine alkylation
Ainara Nova, David Balcells, Nathan D. Schley, Graham E. Dobereiner, Robert H. Crabtree*, Odile Eisenstein* Organometallics 2010, 29, 6548

18 - Half-sandwich iridium complexes for homogeneous water-oxidation catalysis
James D. Blakemore, Nathan D. Schley, David Balcells, Jonathan F. Hull, Gerard W. Olack, Christopher D. Incarvito, Odile Eisenstein*, Gary W. Brudvig, Robert H. Crabtree*
J. Am. Chem. Soc., 2010, 132, 16017

17 - Manganese catalysts for C-H activation: An experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways
Jonathan F. Hull, David Balcells, Effiette L. O. Sauer, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree*, Odile Eisenstein*
J. Am. Chem. Soc., 2010, 132, 7605


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16 - Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
David Balcells, Pamela Moles, James D. Blakemore, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree, Odile Eisenstein*
Dalton Trans., 2009, 5989

15 - Highly active and robust Cp* iridium complexes for catalytic water oxidation
Jonathan F. Hull, David Balcells, James D. Blakemore, Christopher D. Incarvito, Odile Eisenstein*, Gary W. Brudvig, Robert H. Crabtree*
J. Am. Chem. Soc., 2009, 131, 8730

14 - C-H Oxidation by hydroxo manganese(V) porphyrins: a DFT study
David Balcells, Christophe Raynaud, Robert H. Crabtree, Odile Eisenstein*
Chem. Commun., 2009, 1772


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13 - A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH-, O2-) from a DFT study
David Balcells, Christophe Raynaud, Robert H. Crabtree, Odile Eisenstein*
Inorg. Chem., 2008, 47, 10090

12 - Mechanism of homogeneous iridium-catalyzed alkylation of amines with alcohols from a DFT study
David Balcells, Ainara Nova, Eric Clot, Dinakar Gnanamgari, Robert H. Crabtree*, Odile Eisenstein*
Organometallics, 2008, 27, 2529

11 - The rebound mechanism in catalytic C-H oxidation by MnO(tpp)(Cl) from DFT studies: electronic nature of the active species
David Balcells, Christophe Raynaud, Robert H. Crabtree, Odile Eisenstein*
Chem. Commun., 2008, 744


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10 - Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines
Chin Hin Leung, Adelina M. Voutchkova, Robert H. Crabtree*, David Balcells, Odile Eisenstein*
Green Chem., 2007, 9, 976

9 - How does the achiral base decide the stereochemical outcome in the dynamic kinetic resolution of sulfinyl chlorides? A Computational Study
David Balcells, Gregori Ujaque, Inmaculada Fernandez, Noureddine Khiar, Feliu Maseras*
Adv. Synth. Catal., 2007, 349, 2103


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8 - Mechanism of the base-assisted displacement of chloride by alcohol in sulfinyl derivatives
David Balcells, Gregori Ujaque, Inmaculada Fernandez, Noureddine Khiar, Feliu Maseras*
J. Org. Chem., 2006, 71, 6388


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7 - Computational Rationalization of the Dependence of the Enantioselectivity on the Nature of the Catalyst in the Vanadium-Catalyzed Oxidation of Sulfides by Hydrogen Peroxide
David Balcells, Feliu Maseras*, Gregori Ujaque
J. Am. Chem. Soc., 2005, 127, 3624


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6 - Self-Consistency versus 'Best-Fit' Approaches in Understanding the Structure of Metal Nitrosyl Complexes
David Balcells, Jorge J. Carbó, Feliu Maseras*, Odile Eisenstein*
Organometallics, 2004, 23, 6008

5 - Base-Catalyzed Inversion of Chiral Sulfur Centers. A Computational Study
David Balcells, Feliu Maseras*, Noureddine Khiar
Org. Lett., 2004, 6, 2197

4 - Cyclization by a Double Intramolecular Heck Reaction. A DFT Study
David Balcells, Feliu Maseras, Brian A. Keay, Tom Ziegler*
Organometallics, 2004, 23, 2784


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3 - Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes
David Balcells, Galí Drudis-Solé, Maria Besora, Nicole Dölker, Gregori Ujaque, Feliu Maseras*, Agustí Lledós
Faraday Discuss., 2003, 124, 429

2 - A density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide
David Balcells, Feliu Maseras*, Agustí Lledós
J. Org. Chem., 2003, 68, 4265

1 - An oscillating C22- unit inside a copper rectangle
Wing-Yin Lo, Chi-Ho Lam, Wendy Kit-Mai Fung, Hong-Zhe Sun, Vivian Wing-Wah Yam*, David Balcells, Feliu Maseras*, Odile Eisenstein
Chem. Commun., 2003, 1260


Total Citations = 726