EHMO method has been used to calculate the electronic structure of PD_2ML compounds (PD-pentadienyl or methyl-substituted one, M-transition metal atom, L-Lewis base). Compared with CP_2M (CP-cyclopentadienyl), fragmen...EHMO method has been used to calculate the electronic structure of PD_2ML compounds (PD-pentadienyl or methyl-substituted one, M-transition metal atom, L-Lewis base). Compared with CP_2M (CP-cyclopentadienyl), fragment orbitals of PD_2M serve as starting point for general account of the effects of forming M-L bonds on configuration, conformation and stability of PD_2- ML compounds.展开更多
文摘EHMO method has been used to calculate the electronic structure of PD_2ML compounds (PD-pentadienyl or methyl-substituted one, M-transition metal atom, L-Lewis base). Compared with CP_2M (CP-cyclopentadienyl), fragment orbitals of PD_2M serve as starting point for general account of the effects of forming M-L bonds on configuration, conformation and stability of PD_2- ML compounds.
