Location of the doped scandium ion Sc~(2+) and π-electron delocalization in endohedral metallofullerene Sc@C_(82)

摘要

The Pauling bond order was calculated for each bond in all the pentagon-isolated nine isomers of the fullerene cage molecule C_(82). The classical resonance theory then suggests the existence of π-electron conjugated regions, each of which is composed of 6-membered carbon sites, in the isomers; and at such a region the doped dication Sc~(2+) in metallofullerene Sc@C_(82) is located. This situation looks like π-complex formation between a benzene molecule and a silver cation Ag~+, as proposed by R.S. Mulliken in 1952.