Theoretical Study on the Structures and Electronic Spectra of the Derivatives of C60-P-2,4,6-Triphenyl Borazinc

摘要

The structures and electronic spectra of the derivatives of C6o-P-2,4,6-triphenyl borazinc have been studied by using AM1 method. The calculated results indicate that this kind of compounds has a lower energy difference between HOMO and LUMO. It is found that the electron cloud on unoccupied frontier orbital mainly comes from the contribution of C6o, while that on occupied frontier orbital mainly concentrates on the side chain. A long-lived charge-separated state may occur in the objective compounds.