2 0 1 2


52 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

51 Site selectivity and reversibility in the reactions of titanium hydrazides with Si–H, Si–X, C–X and H+ reagents: Ti=N α 1, 2-silane addition, Nβ alkylation, N α protonation, and sigma-bond metathesis
P. J. Tiong, A. Nova, A. D. Schwarz, J. D. Selby, E. Clot, P. Mountford
Dalton Trans.2012, 41, 2277

50 Breaking C–F bonds via nucleophilic attack of coordinated ligands: transformations from C–F to C–X bonds (X= H, N, O, S)
A. Nova, R. Mas-Balleste, A. Lledos
Organometallics201231, 1245

49 Synthesis of PCP‐Supported Nickel Complexes and their Reactivity with Carbon Dioxide
T. J. Schmeier, A. Nova, N. Hazari, F. Maseras
Chem. Eur. J.201218, 6915

48 Mild, reversible reaction of iridium (III) amido complexes with carbon dioxide
G. E. Dobereiner, J. Wu, M. G. Manas, N. D. Schley, M. K. Takase, R. H. Crabtree, N. Hazari, F. Maseras, A. Nova
Inorg. Chem.2012, 51, 9683

47 Merging Sustainability with Organocatalysis in the Formation of Organic Carbonates by Using CO2 as a Feedstock
C. J. Whiteoak, A. Nova, F. Maseras, A. W. Kleij
ChemSusChem, 2012, 5, 2032

 


2 0 1 1


46 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

45 Titanium alkoxyimido (Ti [double bond, length as m-dash] N–OR) complexes: reductive N–O bond cleavage at the boundary between hydrazide and peroxide ligands
A. D. Schwarz, A. Nova, E. Clot, P. Mountford
Chem. Commun.2011, 47, 4926

44 Si–H and Si–Cl bond activation reactions of titanium hydrazides with silanes and subsequent Ti–H/E–H (E= Si or H) σ-bond metathesis
P. J. Tiong, A. Nova, E. Clot, P. Mountford
Chem. Commun.2011, 47, 3149

43 Reaction Site Diversity in the Reactions of Titanium Hydrazides with Organic Nitriles, Isonitriles and Isocyanates: Ti=Nα Cycloaddition, Ti=Nα Insertion and Nα=Nβ Bond Cleavage
A. D. Schofield, A. Nova, J. D. Selby, A. D. Schwarz, E. Clot, P. Mountford
Chem. Eur. J.201117, 265

42 Reactions of Cyclopentadienyl−Amidinate Titanium Hydrazides with CO2, CS2, and Isocyanates: Ti=Nα Cycloaddition, Cycloaddition−Insertion, and Cycloaddition−NNR Group Transfer Reactions
P. J. Tiong, A. Nova, L. R. Groom, A. D. Schwarz, J. D. Selby, A. D. Schofield, E. Clot, P. Mountford
Organometallics2011, 30, 1182

41 Iridium-catalyzed hydrogenation of N-heterocyclic compounds under mild conditions by an outer-sphere pathway
G. E. Dobereiner, A. Nova, N. D. Schley, N. Hazari, S. J. Miller, O. Eisenstein, R. H. Crabtree
J. Am. Chem. Soc., 2010, 133, 7547

40 Titanium tert-Butoxyimido Compounds
A. D. Schwarz, A. Nova, E. Clot, P. Mountford
Inorg. Chem.201150, 12155

 


2 0 1 0


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

38 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

37 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

36 C-H bond activation in transition metal species from a computational perspective
David Balcells, Eric Clot, Odile Eisenstein
Chem Rev., 2010, 110, 749

35 Single and double substrate insertion into the Ti [double bond, length as m-dash] N α bonds of terminal titanium hydrazides
P. J. Tiong, A. D. Schofield, J. D. Selby, A. Nova, E. Clot, P. Mountford
Chem. Commun.2010, 46, 85

34 Selective Activation of the ortho C−F Bond in Pentafluoropyridine by Zerovalent Nickel: Reaction via a Metallophosphorane Intermediate Stabilized by Neighboring Group Assistance from the Pyridyl Nitrogen
A. Nova, M. Reinhold, R. N. Perutz, S. A. Macgregor, J.E. McGrady
Organometallics2010, 29, 1824

33 M=Nα Cycloaddition and Nα−Nβ Insertion in the Reactions of Titanium Hydrazido Compounds with Alkynes: A Combined Experimental and Computational Study
A. D. Schofield, A. Nova, J. D. Selby, C. D. Manley, A. D. Schwarz, E. Clot, P. Mountford
J. Am. Chem. Soc., 2010132, 10484

32 An Experimental− Theoretical Study of the Factors That Affect the Switch between Ruthenium-Catalyzed Dehydrogenative Amide Formation versus Amine Alkylation
A. Nova, D. Balcells, N. D. Schley, G. E. Dobereiner, R. H. Crabtree, O. Eisenstein
Organometallics2010, 29, 6548

 


2 0 0 9


31 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

30 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

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

28 The mechanism of N-vinylindole formation via tandem imine formation and cycloisomerisation of o-ethynylanilines
D. F. Kennedy, A. Nova, A. C. Willis, O. Eisenstein, B. A. Messerle
Dalton Trans., 2009, 10296

27 Synthesis and structure of “16-electron” rhodium (III) catalysts for transfer hydrogenation of a cyclic imine: Mechanistic implications
A. J. Blacker, E. Clot, S. B. Duckett, O. Eisenstein, J. Grace, A. Nova, R. N. Perutz, D. J. Taylor, A. C. Whitwood
Chem. Commun., 2009, 6801

26 Aromatic C–F activation by complexes containing the {Pt2S2} core via nucleophilic substitution: a combined experimental and theoretical study
A. Nova, R. Mas-Ballesté, G. Ujaque, P. González-Duarte, A. Lledós
Dalton Trans.2009, 5980

25 Behavior of P−Pt and P−Pd Bonds in Phosphido Complexes toward Electrophilic Fragments
E. Alonso, J. Fornies, C. Fortuno, A. Lledos, A. Martin, A. Nova
Inorg. Chem.2009, 48, 7679

 


2 0 0 8


24 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

23 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

22 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

21 Theoretical studies of asymmetric reactions with sulfur reagents (Chapter 13, p. 399)
David Balcells, Feliu Maseras
Organosulfur chemistry in asymmetric synthesis, Wiley-VCH, 2008

20 C(sp3)–F bond activation by nucleophilic attack of the {Pt2S2} core assisted by non-covalent interactions
A. Nova, R. Mas-Ballesté, G. Ujaque, P. González-Duarte, A. Lledós
Chem. Commun., 2008, 3130

19 Mechanism of the Rhodium‐Catalyzed Asymmetric Isomerization of Allylamines to Enamines
A. Nova, G. Ujaque, A. C. Albéniz, P. Espinet
Chem. Eur. J., 200814, 3323

18 Mechanism of homogeneous iridium-catalyzed alkylation of amines with alcohols from a DFT study
D. Balcells, A. Nova, E. Clot, D. Gnanamgari, R. H. Crabtree, O. Eisenstein
Organometallics, 2008, 27, 2529

17 Observation of a hidden intermediate in the Stille reaction. Study of the reversal of the transmetalation step
M. H. Pérez-Temprano, A. Nova, J. A. Casares, P. Espinet
J. Am. Chem. Soc., 2008130, 10518

16 Competing C−F activation pathways in the reaction of Pt(0) with fluoropyridines: Phosphine-assistance versus oxidative addition
A. Nova, S. Erhardt, N. A. Jasim, R. N. Perutz, S. A. Macgregor, J. E. McGrady, A.C. Whitwood
J. Am. Chem. Soc., 2008130, 15499

 


2 0 0 7


15 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

14 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

13 Computational approaches to asymmetric synthesis
David Balcells, Feliu Maseras
New J. Chem., 2007, 31, 333

12 C–S Bond Activation and Partial Hydrogenation of Thiophene by a Dinuclear Trihydride Platinum Complex
A. Nova, F. Novio, P. González‐Duarte, A. Lledós, R. Mas‐Ballesté
Eur. J. Inorg. Chem., 2007, 36, 5707

 


2 0 0 6


11 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

10 Formation of a Vinyliminium Palladium Complex by C− C Coupling in Vinylcarbene Palladium Aryl Complexes
C. Albéniz, P. Espinet, A. Pérez-Mateo, A. Nova, G. Ujaque
Organometallics, 2006, 25, 1293

Aliphatic C–X (X= halogen) bond activation by transition metal complexes containing the {Pt2S2} core: A theoretical study of the reaction mechanism
A. Nova, P. González-Duarte, A. Lledós, R. Mas-Ballesté, G. Ujaque
Inorg. Chim. Acta, 2006, 11, 3736

A critical analysis of the cyclic and open alternatives of the transmetalation step in the Stille cross-coupling reaction
A. Nova, G. Ujaque, F. Maseras, A. Lledós, P. Espinet
J. Am. Chem. Soc., 2006, 128, 14571

 


2 0 0 5


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


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

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

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


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

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

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