Effective Hamiltonian approach to catalytic activity of transition metal complexes

The application of an effective electron Hamiltonian approach to the descri ption of the electronic structure of transition metal complexes with chemic ally active ligands is analyzed. This approach is implemented in a computat ional code. The evolution of the electronic structure along a path of isome rization of quadricyclane to norbornadiene in the coordination sphere of Co -tetraphenylporphyrin is considered. In addition, the electronic states of atomic oxygen coordinated to transition metal oxides and metal porphyrins a re studied. (C) 2001 John Wiley & Sons, Inc.