Theoretical analysis of C60 and its Pt-derivatives

The electronic structures of the C60, (H3P)2Pt(η2-C2H4), and (H3P)2Pt(η2-C60) are calculated by using the EHT-MO method with the fragment analysis. We have modified the EHT parameters so as to yield the energy level correlation and optical transition gap for the previous theoretical result of C60. In Pt-derivatives, our FMO results with the modified parameters show that the carbon-carbon double bonds of C60 and ethene react like those of electron-poor arenes and alkenes. Back donation is much stronger in the C60 complex than in the ethylene complex : the amount of charge transfer is about two times larger and the stabilization energy is about 0.24eV larger.