From buckyballs to bunnyballs: a theoretical analysis of adduct-induced electronic effects

Buckminsterfullerene, C{sub 60}, has attracted great interest in multidisplinary fields. The electronic correlation between C{sub 60} and they bunnyballs is not well understood. This work provides a theoretical study of electronic properties of C{sub 60} and the bunnyball with hypothetical metal substitutions to understand the correlation and electronic effects of adducts on the bunnyball. In this analysis the osmylated C{sub 60} and two hypothetical Ru and Mn analogs were analyzed by extended Hueckel methods. These are chosen because of the unique chemistries of their oxides, i.e., RuO{sub 4}, MnO{sub 4}{sup {minus}}, and OsO{sub 4}. The molecular orbital interaction diagrams of the bunnyballs are presented. The results show substitution critically affects electronic population in the C{sub 60} unit and frontier states in the complexed C{sub 60} 11 refs., 3 figs., 1 tab.