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 2016 focused on oxidative coupling, enantioselective organocatalysis and carbon dioxide activation.
Topics addressed
- Oxidative coupling
- Enantioselective organocatalysis
- Carbon dioxide chemistry
Articles
âCooperative Reductive Elimination: The Missing Piece in the Oxidative-Coupling Mechanistic Puzzleâ
Angew. Chem. Int. Ed. (2016) 55, 2764 â 2767
I. Funes-Ardoiz, F. Maseras
âDFT Rationalization of the Different Outcomes of the Iodine(III)-Mediated Oxidation of Alkenesâ
Chem. Eur. J. (2016) 22, 7545 â 7553
I. Funes-Ardoiz, W. M. C. Sameera, R. M. Romero, C. MartĂnez, J. A. Souto, D. Sampedro, K. Muñiz, F. Maseras
âComputational Characterization of the Origin of Selectivity in Cycloaddition Reactions Catalyzed by Phosphoric Acid Derivativesâ
Chem. Asian J. (2016) 11, 411â 416
C. Liu, M. Besora, F. Maseras
âStereoselective and Versatile Preparation of Tri- and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditionsâ
J. Am. Chem. Soc. (2016) 138, 11970 â11978
W. Guo, L. MartĂnez-RodrĂguez, R. Kuniyil, E. Martin, E. C. Escudero-AdĂĄn, F. Maseras, A. W. Kleij
âMechanistic Investigation of Iridium-Catalyzed C-H Borylation of Methyl Benzoate: Ligand Effects in Regioselectivity and Activityâ
Organometallics. (2016) 35, 3221â3226
J. Jover, F. Maseras
âQM/MM Calculations on Selectivity in Homogeneous Catalysisâ
Struct. Bond.  (2016) 167, 59-79
J. Jover, F. Maseras