A  R  T  I  C  L  E  S

(1420 citations)

2 0 1 7

49 - Quantum Chemical Modeling of the Reaction Path of Chorismate Mutase on the Experimental Substrate/Product Complex 
Daniel Burschowsky,* Ute Krengel, Einar Uggerud, David Balcells*
FEBS openbio, 2017, ASAP

48 - Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species 
Laia Vilella-Arribas, Max García-Melchor, David Balcells, Agustí Lledós,* José A. López, Sofía Sancho, B. Eva Villarroya, M. Pilar del Río, Miguel A. Ciriano, Cristina Tejel*
Chem. Eur. J., 2017, 23, 5232

47 - Mechanistic Study of an Improved Ni Precatalyst for Suzuki-Miyaura Reactions of Aryl Sulfamates: Understanding the Role of Ni(I) Species 
Megan M. Beromi, Ainara Nova, David Balcells,* Ann M. Brasacchio, Gary W. Brudvig, Louise M. Guard, Nilay Hazari,* David J. Vinyard
J. Am. Chem. Soc., 2017, 139, 922

2 0 1 6

46 - High Oxidation State Ir-Mono-Bridging-Oxo Dimers Related to Water Oxidation Catalysis 

Liam S. Sharninghausen, Shashi B. Sinha, Dimitar Y. Shopov, Bonnie Choi, Brandon Q. Mercado, Xavier Roy, David Balcells,* Gary W. Brudvig,* Robert H. Crabtree*
J. Am. Chem. Soc., 2016, 138, 15917

45 - Dinitrogen Facilitated Reversible Formation of a Si-H Bond in a Pincer Supported Ni Complex
David J. Charboneau, David Balcells,* Nilay Hazari,* Hannah M. C. Lant, James M. Mayer, Patrick R. Melvin, Brandon Q. Mercado, Wesley D. Morris, Michal Repisky, Hee-Won Suh
Organometallics, 2016, 35, 3154

44 - Synthetic and Computational Studies on the Rhodium-Catalyzed Hydroamination of Aminoalkenes
Alexandra E. Strom, David Balcells, John F. Hartwig*
ACS Catal., 2016, 6, 5651

43 - Small-Molecule Activation at Au(III): Metallacycle Construction from Ethylene, Water, and Acetonitrile
Marte S. M. Holmsen, Ainara Nova, David Balcells, Eirin Langseth, Sigurd Øien-Ødegaard, Eline Aasen Tråseth, Richard H. Heyn, Mats Tilset*
Dalton Trans., 2016, 45, 14719

42 - Coordination and Insertion of Alkenes and Alkynes in Au(III) Complexes: Nature of the Intermediates from a Computational Perspective
David Balcells, Odile Eisenstein, Mats Tilset,* Ainara Nova*
Dalton Trans., 2016, 45, 5504


2 0 1 5


41 - Understanding the Solution and Solid State Structures of Pd and Pt PSiP Pincer Supported Hydrides
Hee-Won Suh, David Balcells,* Alison J. Edwards,* Louise M. Guard, Nilay Hazari,* Elizabeth A. Mader,* Brandon Q. Mercado, Michal Repisky
Inorg. Chem., 2015, 54, 11411

40 - Gel-assisted Crystallization of [Ir4(IMe)7(CO)H10]2+ and [Ir4(IMe)8H9]3+ clusters derived from Catalytic Glycerol Dehydrogenation
Liam Sharninghausen, Brandon Mercado, Robert H. Crabtree, David Balcells,* Jesus Campos*
Dalton Trans., 2015, 44, 18403

39 - Understanding Precatalyst Activation in Cross-Coupling Reactions: Alcohol-Facilitated Reduction from Pd(II) to Pd(0) in Precatalysts of the type (η3-allyl)Pd(L)(Cl) and (η3-indenyl)Pd(L)(Cl)
Patrick R. Melvin, David Balcells, Nilay Hazari,* and Ainara Nova*
ACS Catal., 2015, 5, 5596

38 - Design of a Versatile and Improved Precatalyst Scaffold for Palladium-Catalyzed Cross-Coupling
Patrick Melvin, Ainara Nova,* David Balcells, W. Dai, Nilay Hazari,* Damian Hruszkewycz, H. Shah, Matthew Tudge
ACS Catal., 2015, 5, 3680

37 - Effect of 2-Substituents on Allyl-Supported Precatalysts for the Suzuki–Miyaura Reaction: Relating Catalytic Efficiency to the Stability of Palladium(I) Bridging Allyl Dimers
Damian P. Hruszkewycz, Louise M. Guard, David Balcells,* Nicola Feldman, Nilay Hazari,* and Mats Tilset
Organometallics, 2015, 34, 381

2 0 1 4

36 - A Carbene-Rich But Carbonyl-Poor [Ir6(IMe)8(CO)2(H)14]2+ Polyhydride Cluster as a Deactivation Product From Catalytic Glycerol Dehydrogenation
Jesús Campos,* Liam S. Sharninghausen, Robert H. Crabtree* and David Balcells*
Angew. Chem., Int. Ed., 2014, 53, 12808

35 - Distortional Effects of Noncovalent Interactions in the Crystal Lattice of a Cp*Ir(III) Acylhydroxamic Acid Complex: An Experimental-Computational Joint Study
Jeffrey Chen, Jesús Campos, Brandon Q. Mercado, Robert H. Crabtree, David Balcells*
Organometallics, 2014, 33, 4417

34 - Conformational Complexity of Morphine and Morphinum in the Gas Phase and in Water. a DFT and MP2 Study
Harald Møllendal,* David Balcells, Odile Eisenstein, Linda Syversen, Michel Rachel Suissa*
RSC Adv., 2014, 4, 24729

33 - Insight into the Efficiency of Cinnamyl Supported Precatalysts for the Suzuki-Miyaura Reaction: Observation of Pd(I) Dimers with Bridging Allyl Ligands During Catalysis
Damian Hruszkewycz, David Balcells,* Louise Guard, Nilay Hazari,* Mats Tilset
J. Am. Chem. Soc., 2014, 136, 7300

32 - Nickel(I) Monomers and Dimers with Cyclopentadienyl and Indenyl Ligands
Jianguo Wu, Ainara Nova,* David Balcells, Gary W. Brudvig, Wei Dai, Louise M. Guard, Nilay Hazari,* Po-Heng Lin, Ravi Pokhrel, Michael K. Takase
Chem. Eur. J., 2014, 20, 5327

31 -Experimental and computational studies of borohydride catalyzed hydrosilylation of a variety
of C=O and C=N functionalities including esters, amides and heteroarenes

Michael G. Manas, Liam S. Sharninghausen, David Balcells*, Robert H. Crabtree*
New J. Chem., 2014, 38, 1694

30 - 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., 2014, 50, 614

2 0 1 3

29 - 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

28 - 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

2 0 1 2

27 - 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

2 0 1 1

26 - 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

2 0 1 0

25 - 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

24 - 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

23 - 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

2 0 0 9

22 - 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

21 - 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

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

2 0 0 8

19 - 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

18 - 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

17 - 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

2 0 0 7

16 - 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

15 - 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

2 0 0 6

14 - 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

2 0 0 5

13 - 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

2 0 0 4

12 - 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

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

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

2 0 0 3

9 - 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

8 - 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

7 - 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