Estructura i reactivitat de complexos de metalls de transició.Interacció metall-lligand i activació molecular

In this project we will consider several problems related to the chemistry of transition metal complexes. The main purpose is to help to understand the experimental facts. Theoretical studies allow to know properties of very reactive species, which are postulated as intermediates in catalytic cycles, the assignation of structures in those cases in which the experimental data are ambiguous, and the prediction of the reactivity of molecular systems from the calculation of reaction paths. The problems that will be considered in this project can be classified in three different groups: a) the nature of the metal-ligand bond, in particular the M-CO2 interaction will be considered; b) coordination modes and activation, in which complexes with the BH4, acyl, RCHO, and CO2 ligands will be studied; c) complexes of molecular hydrogen and polihydrides, in which H-H2 exchange processes and catalytic