Maseras
Research group
Abstract
Computational chemistry is applied to the study of different chemical processes of practical interest. DFT and DFT/MM methods are used to different processes in homogeneous catalysis, in most cases in collaboration with experimental groups. Studies in 2014 focused on cross-coupling processes and the reactivity of metal-stabilized fragments.
Topics addressed
- Cross-coupling and related processes
- Reactivity of metal-stabilized fragments
Articles
“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”
Angew. Chem. Int. Ed. (2014) 53, 1103–1108
A. Nova, H-W. Suh, T.J. Schmeier, L. M. Guard, O. Eisenstein, N. Hazari, F. Maseras
“Rationale for the sluggish oxidative addition of aryl halides to Au(I)”
Chem. Commun. (2014) 50, 1533–1536
M. Livendahl, C. Goehry, F. Maseras, A. M. Echavarren
“Reaction of Alkynes and Azides: Not Triazoles Through Copper–Acetylides but Oxazoles Through Copper–Nitrene Intermediates”
Chem. Eur. J. (2014) 20, 3463-3474
E. Haldón, M. Besora, I. Cano, X. C. Cambeiro, M. A. Pericàs, F. Maseras, M. C. Nicasio, P. J. Pérez
“Chemo-, regio-, and stereoselective silver-catalyzed aziridination of dienes: scope, mechanistic studies, and ring-opening reactions”
J. Am. Chem. Soc. (2014) 136, 5342-5350
J. Llaveria, A. Beltrán, W. M. C. Sameera, A. Locati, M. M. Díaz-Requejo, M. I. Matheu, S. Castillón, F. Maseras, P. J. Pérez
“Silver-Catalyzed Functionalization of Esters by Carbene Transfer: The Role of Ylide Zwitterionic Intermediates”
ChemCatChem (2014) 6, 2206–2210
R. Gava, M. Á. Fuentes, M. Besora, T. R. Belderrain, K. Jacob, F. Maseras, M. Etienne, A. Caballero, P. J. Pérez
“Toward a mechanistic understanding of oxidative homocoupling: the Glaser–Hay reaction”
Catal. Sci. Technol. (2014) 4, 4200
J. Jover, P. Spuhler, L. Zhao, C. McArdle, F. Maseras
“The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate”
ChemCatChem. (2014) 6, 3132–3138
M. A. Ortuño, A. Lledós, F. Maseras, G. Ujaque
“On the Feasibility of Ni-catalyzed Triuoromethylation of Aryl Halides”
Organometallics (2014) 33, 6531–6543
J. Jover, F. M. Miloserdov, J. Benet-Buchholz, V. V. Grushin, F. Maseras
“Computational characterization of the mechanism for coinage metal-catalyzed carboxylation of terminal alkynes”
J. Org. Chem. (2014) 79, 11981–11987
J. Jover, F. Maseras
“β-H Abstraction / 1,3-CH bond addition: a generalized mechanism for the activation of CH bonds at early transition metal centers”
Organometallics (2014) 33, 7270–7278
Y. Hu, N. Romero, C. Dinoi, L. Vendier, S. Mallet-Ladeira, J. E. McGrady, A. Locati, F. Maseras, M. Etienne
“Catalytic copper-mediated ring opening and functionalization of benzoxazoles”
ACS Catalysis (2014) 4, 4215–4222
M. Corro, M. Besora, C. Maya, E. Álvarez, J. Urbano, M. Fructos, F. Maseras, P. J. Pérez
“Pd-Catalyzed Double and Monocarbonylation of Aryl Iodides. Insights into the Mechanism and the Selectivity”
Chem. Eur. J., (2014) 20, 10982–10989
V. M. Fernández-Álvarez, V. de la Fuente, C. Godard, S. Castillón, C. Claver, F. Maseras, J. J. Carbó
“Chiral Transition-Metal Complexes as Brønsted-Acid Catalysts for the Asymmetric Friedel-Crafts Hydroxyalkylation of Indole”
Dalton Trans., (2014) 43, 11260–11268
D. Carmona, M. P. Lamata, A. Sánchez, F. Viguri, R. Rodríguez, L. A. Oro, C. Liu, S. Díez-González, F. Maseras