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 characterize different processes in homogeneous catalysis, in most cases in collaboration with experimental groups. Studies in 2017 focused on single electron transfer processes, photoactivated reactions, and carbon-carbon bond formation.
Topics addressed
- Single electron transfer processes
- Photoactivated reactions
- C-C bond formation
Articles
Mechanisms of Oxidative Addition to [Ni(PMe3)4]: The Special Role of the Tris(Phosphine) Intermediate
I. Funes-Ardoiz, D.J. Nelson, F. Maseras
Chem. Eur. J. 2017, 16728-16733
Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture
M.E. de Orbe, L. AmenĂłs, M.S. Kirillova, Y. Wang, V. LĂłpez-Carrillo, F. Maseras, A. Echavarren
J. Am. Chem. Soc. 2017, 10302â10311
Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and iso-Thiazoles
P.J. PĂ©rez, M.M. DĂaz-Requejo, M. RodrĂguez, A. BeltrĂĄn, E. Ălvarez, A. Mudarra, F. Maseras
Angew. Chem. Int. Ed. 2017, 13022-13027.
Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes
R. Kuniyil, F. Maseras
Theor. Chem. Acc. 2017, 136 (4), 65, DOI: 10.1007/s00214-017-2097-8.
Mechanistic Studies on Gold-Catalyzed Direct Arene CâH Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect
M.R. Fructos, M. Besora, A.A.C. Braga, M.M. DĂaz-Requejo, F. Maseras, P.J. PĂ©rez
Organometallics 2017, 36 (1), 172-179
Light-Driven Enantioselective Organocatalytic ÎČ-Benzylation of Enals
L. Dell’Amico, V.M. FernĂĄndez-Ălvarez, F. Maseras, P. Melchiorre
Angew. Chem., Intl. Ed. 2017, 56, 3304-3308
Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario
I. Funes-Ardoiz, P. Garrido-Barros, A. Llobet, F. Maseras
ACS Catal. 2017, 7, 1712-1719, 1712â1719
Functional-Group-Tolerant, Silver-Catalyzed N-N Bond Formation by Nitrene Transfer to Amines
Maestre, R. Dorel, O. Pablo, I. Escofet, W. M. C. Sameera, E. Ălvarez, F. Maseras, M. M. DĂaz-Requejo, A. M. Echavarren, P. J. PĂ©rez
J. Am. Chem. Soc. 2017, 139, 2216-2223