FROM BUCKYBALLS TO BUNNYBALLS - A THEORETICAL-ANALYSIS OF ADDUCT-INDUCED ELECTRONIC EFFECTS

Buckminsterfullerene, C60, has attracted great interest in multidisplinary fields. The electronic correlation between C60 and the bunnyballs is not well understood. This work provides a theoretical study of electronic properties of C60 and the bunnyball with hypothetical metal substitutions to understand the correlation and electronic effects of adducts on the bunnyball. In this analysis the osmylated C60 and two hypothetical Ru and Mn analogs were analyzed by extended Huckel methods. These are chosen because of the unique chemistries of their oxides, i.e., RuO4, MnO4-, and OsO4. The molecular orbital interaction diagrams of the bunnyballs are presented. The results show substitution critically affects electronic population in the C60 unit and frontier states in the complexed C60.