Exohedral complexes of large fullerenes, a theoretical approach.

The possibility of existence of exohedral organometallic complexes of fullerenes larger than C in which their coordination can have η hapticity was studied from a theoretical point of view. Complexes containing C, C or C cages, as well as cyclopentadienyl (Cp), pentamethyl-cyclopentadienyl (MeCp), benzene rings and hexamethyl-phenyl (MePh) 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.