J Comput Chem 2021 May 7. Epub 2021 May 7.
Department of Chemistry, Faculty of Science, Malayer University, Malayer, Iran.
In this paper, metallocene-fullerene hybrid complexes, [M(η -Cp)(η -C Me )] (M = Fe , Ru , Os ), 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 η -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-(η -ligand) bonds. Read More