Open metallocene: VIII. Electronic structure of PD2ML compounds

EHMO method has been used to calculate the electronic structure of PD₂ML compounds (PD—pentadienyl or methyl-substituted one, M—transition metal atom, L—Lewis base). Compared with CP₂M (CP—cyclopentadienyl), fragment orbitals of PD₂M serve as starting point for general account of the effects of forming M—L bonds on configuration, conformation and stability of PD₂-ML compounds.