Exohedral complexes of large fullerenes, a theoretical approach

The possibility of existence of exohedral organometallic complexes of fullerenes larger than C₆₀ in which their coordination can have η⁶ hapticity was studied from a theoretical point of view. Complexes containing C₇₀, C₇₄ or C₆₀ cages, as well as cyclopentadienyl (Cp), pentamethyl-cyclopentadienyl (Me₅Cp), benzene rings and hexamethyl-phenyl (Me₆Ph) fragments as ligands, were designed and studied. The results show that many of these molecules can be thermodynamically stable and can have electronic interesting behavior.