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利用半经验AMI法研究了硫桥联的四硫富瓦烯衍生物的优势构型、电子结构及前线分子轨道。计算结果表明,目标分子的前线分子轨道主要由C_(60)决定,C_(60)母体与加成基团之间存在着较强的分子内电荷转移,C_(60)部分是电子受体,TTF部分为电子给体。并且预测了四硫富瓦烯硫桥稠环合C_(60)衍生物可能在基态下产生长寿命的电荷分离态。
The semi-empirical AMI method was used to study the dominant configuration, electronic structure and frontier molecular orbitals of sulfur-bridged tetrathiafulvalene derivatives. The calculated results show that the frontier molecular orbital of the target molecule is mainly determined by C 60, the intramolecular charge transfer between the C 60 matrix and the addition group is strong, the C 60 moiety is the electron acceptor, TTF part of the electron donor. It is also predicted that the fused-ring C_ (60) derivatives of tetrathiafulvalene sulfur bridge may have long-lived charge-separated states in the ground state.