Simulation of molecular and electronic structure of η5-π-complexes of fullereneI h -C 60 with half-sandwich XCp species (X=Si, Ge, Sn)

Abstract

The molecular and electronic structure of hypothetical complexes of unsubstituted fullerene C60 withI h symmetry and its cyclopentadienyl type derivatives were simulated by the MNDO/PM3 method taking the C60(XC[) n molecules (n=1, 2, 10, 12; X=Si, Ge, Sn) and η5-C60H5XCp (X=Ge, Sn), respectively, as example. The complexes 12η5-πC60(XCp)12 and η5-πC60XCp withI h andC 5v symmetry, respectively, were found to be the most stable compounds. The energies of the X−C60 bonds in these complexes are close to those of X−Cp bonds in bis(cyclopentadienyl) complexes XCp2 and are substantially higher than the energies of similar bonds in complexes of unsubstituted fullerene η1-πC60(XCp)− and η5-πC60(XCp)+. Geometric parameters and spin densities in radicals C60XCp and biradicals C60(XCp)2 and C60H10 were calculated.