In this paper, metallocene-fullerene hybrid complexes, [M(η5 -Cp)(η5 -C60 Me5 )] (M = Fe2+ , Ru2+ , Os2+ ), 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' system (B is the central metal ion and A and A' are related η5 -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', A-BA', and AB-A'. The resulting data clearly showed that in all complexes there is a strong anticoopertivity between two metal-(η5 -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.
Keywords: density functional theory; hybrid of fullerene and metallocenes; interaction energy; metallocenes; nature of bond.
© 2021 Wiley Periodicals LLC.