On η5 -π-Complexes of C70 and Some of its Cyclopentadienyl Derivatives with Li Atoms: MNDO Simulation

The molecular and electronic structure of hypothetical η 5 -complexes of C 70 and its cyclopentadienyl derivatives such as C 70 R 5 , C 70 R 10 and C 60 X 10 (R = H, Cl, Br; X = B, N, Al, P) with Li are discussed. It was proposed that atoms R were attached to the α-positions of one (two) polar pentagon(s) of prolated shape fullerene (D 5n )-C 70 , and atoms X substituted atoms C in same sites. It was established that the complexes under consideration were more stable systems in comparison with unsubstituted C 70 . The MNDO method was used. The results obtained are generalizing theoretical studies of electron stucture of similar complexes of fullerene C 60 and its derivatives such as C 60 R 5 and C 55 X 5 .