Annual Scientific Report 2015

Abstract

Computational chemistry is applied to the study of different chemical processes of practical interest. DFT and DFT/MM methods are used on different processes in homogeneous catalysis, in most cases in collaboration with experimental groups.  Studies in 2015 focused on homogeneous catalytic processes with involvement of photons, dioxygen and carbon dioxide. Previous reserarch lines, such as host-guest catalysis and C-H activation, were also continued.

Topics addressed

• Photocatalysis
• Dioxygen chemistry
• Carbon dioxide chemistry
• Host-guest catalysis
• C-H activation

Articles

“A computational view on the reactions of hydrocarbons with coinage metal complexes”
J. Organomet. Chem. (2015) 784, 2–12
M. Besora, A. A. C. Braga, W. M. C. Sameera, J. Urbano, M. R. Fructos, P. J. Pérez, F. Maseras

“Managing the Computational Chemistry Big Data problem: the ioChem-BD platform”
J. Chem. Inf. Model. (2015) 55, 95-103
M. Álvarez-Moreno, C. de Graaf, N. López, F. Maseras, J. M. Poblet, C. Bo

“Computational Study on the Mechanism of the Acceleration of 1,3- Dipolar Cycloaddition inside Cucurbit[6]uril”
ACS Catalysis (2015) 5, 2445–2451
C. Goehry, M. Besora, F. Maseras

“Redox non-innocent ligand controls water oxidation overpotential in a new family of mononuclear Cu-based efficient catalysts”
J. Am. Chem. Soc. (2015) 137, 6758-6761
P. Garrido-Barros, I. Funes-Ardoiz, S. Drouet, J. Benet-Buchholz, F. Maseras, A. Llobet

“Computational study with DFT and kinetic models on the mechanism of photoinitiated aromatic perfluoroalkylations”
Org. Lett. (2015) 17, 2676–2679
V. M. Fernández-Alvarez, M. Nappi, P. Melchiorre, F. Maseras

“Functionalization of CnH₂n+₂ Alkanes: Supercritical Carbon Dioxide Enhances the Reactivity towards Primary Carbon-Hydrogen Bonds”
ChemCatChem. (2015) 7, 3254-3260
R. Gava, A. Olmos, B. Noverges, T. Varea, I. Funes-Ardoiz, T. Belderrain, A. Caballero, F. Maseras, G. Asensio, P. Pérez