2 0 1 9
114 Isolation and Study of Ruthenium-Cobalt Oxo Cubanes Bearing a High-Valent, Terminal Ru(V)-Oxo with Significant Oxyl Radical Character
Jaruwan Amtawong, David Balcells, Jarett Wilcoxen, Rex C. Handford, Naomi Biggins, R. David Britt, T. Don Tilley
J. Am. Chem. Soc., 2019, 141, 19859
113 Spontaneous trans‐Selective Transfer Hydrogenation of Apolar B=B Double Bonds
Merle Arrowsmith, Michael Dömling, Uwe Schmidt, Luis Werner, Abril C Castro, J Oscar C Jiménez-Halla, Jonas Müssig, Dominic Prieschl, Holger Braunschweig
Angew. Chem., Int. Ed., 2019, 58, 9782
112 Bis(dialkylphosphino)ferrocene-Ligated Nickel(II) Precatalysts for Suzuki-Miyaura Reactions of Aryl Carbonates
Emily L. Barth, Ryan M. Davis, Megan M. Beromi, Andrew G. Walden, David Balcells, Gary W. Brudvig, Amira H. Dardir, Nilay Hazari, Hannah M. C. Lant, Brandon Q. Mercado, Ian L. Peczak
Organometallics, 2019, 38, 3377
111 A DFT Perspective on Diels-Alder Organocatalysts Based on Substituted Phosphoramides
Jakob Wåhlander, Mohamed Amedjkouh, David Balcells
Eur. J. Org. Chem., 2019, 442
110 A Career in Catalysis: Odile Eisenstein
David Balcells, Eric Clot, Stuart A. Macgregor, Feliu Maseras, Lionel Perrin
ACS Catal., 2019, 9, 10375
109 Hydrogenation of CO2 to Methanol by Pt Nanoparticles Encapsulated in UiO-67: Deciphering the Role of the Metal–Organic Framework
E. S. Gutterød, A. Lazzarini, T. Fjermestad, G. Kaur, M. Manzoli, S. Bordiga, S. Svelle, K. P. Lillerud, E. Skúlason, S. Øien-Ødegaard, A. Nova, U. Olsbye
J. Am. Chem. Soc., 2019, 141, 999
108 Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism
T. Leischner, L. A. Suarez, A. Spannenberg, K. Junge, A. Nova, M. Beller
Chem. Sci., 2019, 10, 10566
107 Four-component relativistic 31 P NMR calculations for trans-platinum (II) complexes: Importance of the solvent and dynamics in spectral simulations
A. C. Castro, H. Fliegl, M. Cascella, T. Helgaker, M. Repisky, S. Komorovsky, M. A. Medrano, A. G. Quiroga, M. Swart
Dalton Trans., 2019, 48, 8076
2 0 1 8
106 The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides
Lluís Artús Suàrez, Zuzana Culakova, David Balcells, Wesley H. Bernskoetter, Odile Eisenstein, Karen I. Goldberg, Nilay Hazari, Mats Tilset, Ainara Nova
ACS Catal., 2018, 8, 8751
105 Influence of a "Dangling" Co(II) Ion Bound to a [MnCo3O4] Oxo Cubane
Andy I. Nguyen, Lucy E. Darago, David Balcells, T. Don Tilley
J. Am. Chem. Soc., 2018, 140, 9030
104 A Dinuclear Ir(V,V) Oxo-Bridged Complex Characterized Using a Bulk Electrolysis Technique for Crystallizing Highly Oxidizing Compounds
Dimitar Y. Shopov, Liam S. Sharninghausen, Shashi B. Sinha, , Brandon Q. Mercado, David Balcells, Gary W. Brudvig, Robert H. Crabtree
Inorg. Chem., 2018, 57, 5684
103 Synthesis and Characterization of Stable Gold(III) PNP Pincer Complexes
Javier Grajeda, Ainara Nova, David Balcells, Quinton J. Bruch, David S. Wragg, Richard H. Heyn, Alexander J. M. Miller, Mats Tilset
Eur. J. Inorg. Chem., 2018, 3113
102 Designing Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species
David Balcells, Ainara Nova
ACS Catal., 2018, 8, 3499
101 Cyclometalated Ruthenium Complexes with Carboxylated Ligands from a Combined Experimental/Computational Perspective
Eirik M. Thoresen, David Balcells, Sigurd Øien-Ødegaard, Knut T. Hylland, Mats Tilset, Mohamed Amedjkouh
Dalton Trans., 2018, 47, 2589
100 Synthesis of a (N, C, C) Au (III) pincer complex via C sp3–H bond activation: increasing catalyst robustness by rational catalyst design
M. S. M. Holmsen, A. Nova, K. Hylland, D. S. Wragg, S. Øien-Ødegaard, R. H. Heyn, M. Tilset
Chem. Commun., 2018, 54, 11104
2 0 1 7
99 A Competing, Dual Mechanism for the Catalytic Direct Benzene Hydroxylation from Combined Experimental-DFT Studies
Laia Vilella, Ana Conde, David Balcells, M. Mar Díaz-Requejo, Agustí Lledós, Pedro J. Pérez
Chem. Sci., 2017, 8, 8373
98 DFT Investigation of Suzuki-Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiaryl Phosphine-Ligated Palladium Catalyst
Patrick R. Melvin, Ainara Nova, David Balcells, Nilay Hazari, Mats Tilset
Organometallics, 2017, 36, 3664
97 Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O-Donor Organic Ligand
Liam S. Sharninghausen, Shashi B. Sinha, Dimitar Y. Shopov, Brandon Q. Mercado, David Balcells, Gary W. Brudvig, Robert H. Crabtree
Angew. Chem., Int. Ed., 2017, 56, 13047
96 Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes
Shashi B. Sinha, Dimitar Y. Shopov, Liam S. Sharninghausen, Christopher J. Stein, Brandon Q. Mercado, David Balcells, Thomas B. Pedersen, Markus Reiher, Gary W. Brudvig, Robert H. Crabtree
J. Am. Chem. Soc., 2017, 139, 9672
95 trans-Mutation at Gold(III): A Mechanistic Study of a Catalytic Acetylene Functionalization via a Double Insertion Pathway
Marte S. M. Holmsen, Ainara Nova, David Balcells, Eirin Langseth, Sigurd Øien-Ødegaard, Richard H. Heyn, Mats Tilset, Gábor Laurenczy
ACS Catal., 2017, 7, 5023
94 The Neutron Diffraction Structure of [Ir4(IMe)8H10]2+ Polyhydride Cluster: Testing the Computational Hydride Positional Assignments
Liam S. Sharninghausen, Brandon Q. Mercado, Christina Hoffmann, Xiaoping Wang, Jesus Campos, Robert H. Crabtree, David Balcells
J. Organomet. Chem., 2017, 17
93 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 Open Bio, 2017, 7, 789
92 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
91 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
90 A combined experimental/computational study of the mechanism of a palladium-catalyzed Bora-Negishi reaction
J. Campos, A. Nova, E. L. Kolychev, S. Aldridge
Chem. Eur. J., 2017, 23, 12655
89 How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran
R. M. Peltzer, O. Eisenstein, A. Nova, M. Cascella
J. Phys. Chem. B, 2017, 121, 4226
88 Enantioselective Incorporation of CO2: Status and Potential
J. Vaitla, Y. Guttormsen, J. K. Mannisto, A. Nova, T. Repo, A. Bayer, K. H. Hopmann
ACS Catal., 2017, 7, 7231
87 The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs
A. C. Castro, M. Swart, C. F. Guerra
PCCP, 2017, 19, 13496
2 0 1 6
86 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
85 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
84 Synthetic and Computational Studies on the Rhodium-Catalyzed Hydroamination of Aminoalkenes
Alexandra E. Strom, David Balcells, John F. Hartwig
ACS Catal., 2016, 6, 5651
83 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
82 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
81 Insight into Metal-Catalyzed Water Oxidation from a DFT Perspective
David Balcells
Adv. Organomet. Chem., 2016, 65, 115
80 Deciphering Selectivity in Organic Reactions: A Multifaceted Problem
David Balcells, Eric Clot, Odile Eisenstein, Ainara Nova, Lionel Perrin
Acc. Chem. Res., 2016, 49, 1070
79 Structure and bonding of IrB12−: converting a rigid boron B12 platelet to a Wankel motor
L. Liu, D. Moreno, E. Osorio, A. C. Castro, S. Pan, P. K. Chattaraj, T. Heine, G. Merino
RSC Adv., 2016, 6, 27177
2 0 1 5
78 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
77 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
76 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
75 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
74 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
73 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, 126, 13022
72 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
71 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
70 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
69 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
68 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
67 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
66 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
A. Nova, H. W. Suh, T. J. Schmeier, L. M. Guard, O. Eisenstein, N. Hazari, F. Maseras
Angew. Chem., Int. Ed., 2014, 126, 1121
65 Computational studies explain the importance of two different substituents on the chelating bis (amido) ligand for transfer hydrogenation by bifunctional Cp* Rh (III) catalysts
A. Nova, D. J. Taylor, A. J. Blacker, S. B. Duckett, R. N. Perutz, O. Eisenstein
Organometallics, 2014, 33, 3433
64 A Gold Exchange: A Mechanistic Study of a Reversible, Formal Ethylene Insertion into a Gold (III)–Oxygen Bond
E. Langseth, A. Nova, E. A. Traseth, F. Rise, S. Øien, R. H. Heyn, M. Tilset
J. Am. Chem. Soc., 2014, 136, 10104
63 Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zn(II) Complexes
P Chakraborty, J Adhikary, S Samanta, D Escudero, AC Castro, M Swart, S. Ghosh, A. Bauzá, A. Frontera, E. Zangrando, D. Das
Cryst. Growth Des., 2014, 14, 4111
62 Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon‐Free Sandwiches
Abril C Castro, Edison Osorio, José Luis Cabellos, Erick Cerpa, Eduard Matito, Miquel Solà, Marcel Swart, Gabriel Merino
Chem. Eur. J., 2014, 20, 4583
2 0 1 3
61 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
60 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
59 Theoretical Studies on the Reaction Mechanism of Metal-Assisted C-H Activation (Chapter 9.26, p. 695)
David Balcells, Odile Eisenstein
Comprehensive Inorganic Chemistry, Elsevier, 2013
58 Enantioselective Synthesis
A. Nova, F. Maseras
Comprehensive Inorganic Chemistry II: From Elements to Applications
57 Synthesis and Reactions of a Cyclopentadienyl-Amidinate Titanium tert-Butoxyimido Compound
L. R. Groom, A. D. Schwarz, A. Nova, E. Clot, P. Mountford
Organometallics, 2013, 32, 7520