Theoretical Study on the Structures and Electronic Spectra of the Derivatives of C_(60)-P-2,4,6-Triphenyl Borazinc

1 INTRODUCTION The electron-transfer reaction of C60 derivatives, especially light-induced electron-transfer reaction, has been an active research field for a long time. Many researches are focused on the long-live charge- separated state caused by electron-transfer[1]. And several electron-transfers between electron donor and C60 or intramolecular electron-transfer have been confirmed. As an example, TTF-C60 is proved to be a short-live charge-separated compound[2].Due to the excelle…

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

The structures and electronic spectra of the derivatives of C60-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 C60, while that on occupied frontier orbital mainly concentrates on the side chain. A long-lived charge-separated state may occur in the objective compounds.