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.