In this project we will study theoretically several problems related to metal-catalyzed processes which are important in organic synthesis and environmental chemistry. The problems to be considered are: a) Structure and reactivity of metal-dienes complexes, b) Transition metal-CO2 activatin, c) Catalytic decomposition of nitrogen oxides and d) Coordination of sulfur oxides to transition metals. Theoretical calculations will allow us to determine their molecular structures, analyze the nature of the transition metal-ligand bonds and stablish the factors that control their reactivity. In this way, we will get a better understanding of the factors that need to be modified in order to increase the efficiency in the catalitic process. In addition, we will study systematically the behaviour of density functional methods in the study of transition metal ligands systems.
|Effective start/end date||1/11/96 → 1/11/99|