The application of an effective electron Hamiltonian approach to the description of the electronic structure of transition metal complexes with chemically active ligands is analyzed. This approach is implemented in a computational code. The evolution of the electronic structure along a path of isomerization 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 are studied. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 99–109, 2001
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