【摘要】 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C₆₀决定,C₆₀母体与加成基团之间存在着较强的分子内电荷转移,C₆₀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C₆₀衍生物可能在基态下产生长寿命的电荷分离态。更多还原

【Abstract】 The derivatives of C₆₀-S-TTF was investigated by AM1 series methods. The geometry, electronic structure and frontier molecular orbital were studied. The results indicate that the frontier molecular orbital of the C₆₀ moiety dominate those of the Target molecules, there exits strong intramolecular electron transfer between C₆₀ and addition radical. The C₆₀ moiety is electron Acceptor while TTF moiety is electron Donor. A long-lived charge-separated state may occur in the derivative of TTF-S-C₆₀.更多还原