C_(60)-S-TTF及其衍生物的结构与电子性质的AM1研究  

The AM1 study on structure and electronic properties of the derivatives of C_(60)-S-TTF

作　　者：谢彦[1] 曾和平[1] 吕梅香[1] 王婷婷[1] 霍延平[1] 

机构地区：[1]华南师范大学化学系,广东广州510631

出　　处：《计算机与应用化学》2005年第2期99-102,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金(20231020);广东省自然科学基金(36585)

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 derivatives of C_(60)-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 C_(60) moiety dominate those of the Target molecules, there exits strong intramolecular electron transfer between C_(60) and addition radical. The C_(60) moiety is electron Acceptor while TTF moiety is electron Donor. A long-lived charge-separated state may occur in the derivative of TTF-S-C_(60).

关 键 词：C60-TTF衍生物 AM1 几何构型 电子结构 前线分子轨道 

分 类 号：O626[理学—有机化学]