A localized INDO method was used to calculate the ion [Fe_2 (CH_3) (CO) (Ph_2PCH_2PPh_2)- Cp_2]^+. Based on the analysis of the localized molecular orbitals (LMO), bond orders and contour maps, it was pointed out that...A localized INDO method was used to calculate the ion [Fe_2 (CH_3) (CO) (Ph_2PCH_2PPh_2)- Cp_2]^+. Based on the analysis of the localized molecular orbitals (LMO), bond orders and contour maps, it was pointed out that the LMO no. 20 corresponds to the coordination of C(1)-H(I) σbond to Fe(2) atom. Non occurrence of metal-metal bond between Fe(1) and Fe(2) atoms was found and the covalence of irons was numerated, which coincides with the value in ref 17.展开更多
文摘A localized INDO method was used to calculate the ion [Fe_2 (CH_3) (CO) (Ph_2PCH_2PPh_2)- Cp_2]^+. Based on the analysis of the localized molecular orbitals (LMO), bond orders and contour maps, it was pointed out that the LMO no. 20 corresponds to the coordination of C(1)-H(I) σbond to Fe(2) atom. Non occurrence of metal-metal bond between Fe(1) and Fe(2) atoms was found and the covalence of irons was numerated, which coincides with the value in ref 17.