Tesis doctoral de Mireia GÁ¼ell Serra
The presence of computational and theoretical chemistry is increasing in chemical research in nearly all fields. Theoretical calculations can help to better explain structure, properties, and reactivity in metallic compounds, in such diverse areas as inorganic, organometallic and bioinorganic chemistry. However, it is essential to use the suitable methodology in order to obtain reliable theoretical results. the studies of this thesis can be divided into two different groups. The first group includes the theoretical study of the reaction mechanism of several copper-containing systems with different cun-o2 structures. These studies are carried out with the aim of providing some insight into the nature of the chemical and biological copper-promoted oxidative processes with 1:1 and 2:1 cu(i)/o2-derived species. In the second part of this thesis the reliability of different theoretical approaches used to study the electronic structure and reactivity of systems containing copper, iron or other transition metals is evaluated.
Datos académicos de la tesis doctoral «Theoretical studies of systems of biochemical interest containing fe and cu transition metals«
- Título de la tesis: Theoretical studies of systems of biochemical interest containing fe and cu transition metals
- Autor: Mireia GÁ¼ell Serra
- Universidad: Girona
- Fecha de lectura de la tesis: 30/07/2009
Dirección y tribunal
- Director de la tesis
- Miquel Sol? Puig
- Tribunal
- Presidente del tribunal: miquel Duran portas
- francesco Buda (vocal)
- marcin Palusiak (vocal)
- agusti Lledos falco (vocal)