ABSTRACTBuckmisterfullerene, C60, has attracted great interest because of its carbon-cage structure and potential applications in the field of superconductivity when doped with alkali metals. The icosahedral framework of C60 has been confirmed by X-ray analysis of an osmylated C60, called ‘Bunnyball’. Little theoretical work has been done to understand the electronic mechanism of C60 and substituted C60. This work has focused on electronic properties of C60 and the bunnyball with hypothetical analogs metal substitutions to understand the electronic effects of adducts on the bunnyball. In this analysis, the osmylated C60and hypothetical analogs were studied by extended Hückel methods. Molecular orbital(MO) interaction diagrams constructed from Density of States (DOS) analysis of the bunnyballs are presented. The results suggest electronic effects induced by substitution /adduct strongly affect electronic population in the C60 unit.
Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis