引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 534次   下载 1191 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Theoretical Study on the Electronic Structure and Geometry of BTTTF-C60
Yang Yanli,Chen Jingcai,ZengHeping*,Xu Xuan,Xu Zhiguang
Author NameAffiliationE-mail
Yang Yanli Department of Chemistry, South China Normal University, Guangzhou 510631  
Chen Jingcai Department of Chemistry, South China Normal University, Guangzhou 510631  
ZengHeping* Department of Chemistry, South China Normal University, Guangzhou 510631 zenghp@scnu.edu.c 
Xu Xuan Department of Chemistry, South China Normal University, Guangzhou 510631  
Xu Zhiguang Department of Chemistry, South China Normal University, Guangzhou 510631  
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 andTTF-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.
Key words:  BTTTF-C60, AM1, Electronic structure, Geometry conformation
FundProject:国家自然科学基金资助项目(20071012)、教育部高校骨干教师资助计划(2588)和广东省自然科学基金资助项目 (000700).
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
杨艳丽,陈京才,曾和平*,许旋,徐志广
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
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
DOI:10.1088/1674-0068/16/3/185-188
分类号: