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In this paper, metallocene-fullerene hybrid complexes, [M(η 5 -Cp)(η 5 -C 60 Me 5 )] (M = Fe 2+ , Ru 2+ , Os 2+ ), as well as corresponding classical metallocenes have been studied theoretically at BP86/def2-SVP and M06L/def2-SVP levels of theory. With considering these metal complexes as an ABA 0 system (B is the central metal ion and A and A 0 are related η 5 -ligands), the total interaction energies were calculated using common methods, as well as by calculating the interaction energies between the four defined pairs of fragments including A-B, B-A 0 , A-BA 0 , and AB-A 0 . The resulting data clearly showed that in all complexes there is a strong anticoopertivity between two metal-(η 5 -ligand) bonds. In order to understand the origin of difference in values of various calculated interactions in above two types of complexes, the nature of metal-ligand bonds was also studied using energy decomposition analysis-natural orbital for chemical valence calculations.The results showed that in hybrid complexes, in contrast to metallocenes, the orbital interactions are considerably larger than electrostatic interactions.

In this paper, a computational study, at M06L/def2-SVP and BP86/def2-SVP levels of theory, on [M(η5-C60Me5)(CO)n] (n=3, M= Mn(I), Tc(I), Re(I); n=2, M= Co(I), Rh(I), Ir(I)) complexes as well as corresponding...