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双噻吩基四硫富瓦烯富勒烯C60几何构型与电子结构的理论研究
引用本文:杨艳丽,陈京才,曾和平,许旋,徐志广.双噻吩基四硫富瓦烯富勒烯C60几何构型与电子结构的理论研究[J].化学物理学报,2003,16(3):185-188.
作者姓名:杨艳丽  陈京才  曾和平  许旋  徐志广
作者单位:华南师范大学化学系 广州510631 (杨艳丽,陈京才,曾和平,许旋),华南师范大学化学系 广州510631(徐志广)
基金项目:国家自然科学基金资助项目 ( 2 0 0 710 12 ),教育部高校骨干教师资助计划 ( 2 5 88),广东省自然科学基金资助项目( 0 0 0 70 0 )
摘    要:利用半经验AM1法研究双噻吩基四硫富瓦烯富勒烯 C60 (BTTTF C60 )和四硫富瓦烯 C60 (TTF C60 )的几何构型、电子结构和前线轨道 .计算结果显示 ,两化合物的TTF面发生弯曲 ,形成独特的空间构型 ,电子结构的分析表明其原因是由C60与TTF或BTTTF的相互作用引起的 .C60的LUMO能与BTTTF的HOMO能接近 ,易发生D A反应 ,形成BTTTF C60 .BTTTF C60和TTF C60的LUMO能仍较低 .LUMO分布集中在C60部分 ,表明BTTTF C60的C60母体仍可接受电子 .另外对两分子的电荷分布、HOMO及LUMO的分析比较 ,表明所设计的BTTTF C60分子可能产生与TTF C60分子类似的电荷分离态

关 键 词:双噻吩基四硫富瓦烯富勒烯-C60  AM1  电子结构  几何构型

Theoretical Study on the Electronic Structure and Geometry of BTTTF-C60
Yang Yanli,Chen Jingcai,ZengHeping,Xu Xuan and Xu Zhiguang.Theoretical Study on the Electronic Structure and Geometry of BTTTF-C60[J].Chinese Journal of Chemical Physics,2003,16(3):185-188.
Authors:Yang Yanli  Chen Jingcai  ZengHeping  Xu Xuan and Xu Zhiguang
Institution:Yang Yanli,Chen Jingcai,Zeng Heping **,Xu Xuan,Xu Zhiguang
Abstract:The geometry, electronic structure and frontier orbitals of bis-thinenyl-tetrathiafulvalene-C60(BTTTF-C60) and Tetrathiafulvalene-C60(TTF-C60) have been calculated by AM1 method. The results indicate that the geometries of BTTTF-C60 and TTF-C60 are curved. The curved geometry conformation is probably caused by the charge interaction between C60 and TTF, C60 and BTTTF respectively. Because the LUMO energy of C60 is close to the HOMO energy of BTTTF, the D-A reaction to BTTTF-C60 takes place easily. The LUMO energies in BTTTF-C60 and TTF-C60 are low and their orbitals distribution is mainly shown in C60 section, which means C60 section can still accept electrons. The analyses of charge population and molecular orbitals distribution, the property of BTTTF-C60 is similar to TTF-C60. A charge-separated state may occur in BTTTF-C60 when it is excited.
Keywords:BTTTF-C60  AM1  Electronic structure  Geometry conformation
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