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Abstract
A localized INDO method was used to calculate the ion [Fe2 (CH3) (CO) (Ph2PCH2PPh2)-Cp2]+. 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(1) σ bond 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.
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