高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (6): 987.

• 研究论文 • 上一篇    下一篇

C60-TTF及其衍生物的结构与光谱的理论研究

张锁秦1, 封继康1,2,3, 任爱民2, 付伟2, 李耀先1   

  1. 1. 吉林大学化学系;
    2. 吉林大学理论化学研究所, 理论化学计算国家重点实验室;
    3. 超分子结构及谱学开放实验室, 长春 130023
  • 收稿日期:2000-04-07 出版日期:2001-06-24 发布日期:2001-06-24
  • 通讯作者: 封继康(1938年出生),男,教授,博士生导师,从事理论化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29890210;29973010;29873016)资助

Theoretical Study on the Structure and Spectra of C60-TTF Cyclohexene-fused Dyads

ZHANG Suo-Qin1, FENG Ji-Kang1,2,3, REN Ai-Min2, FU Wei-LI2, Yao-Xian1   

  1. 1. Department of Chemistry;
    2. National Key Laboratory of Theoreticaland Computational Chemistry;
    3. Key Laboratory for Supramolecular Structureand Spectroscopy, Jilin University, Changchun 130023, China
  • Received:2000-04-07 Online:2001-06-24 Published:2001-06-24

PDF (PC)

摘要： 采用ZINDO系列方法优化了环状桥联的C60-TTF分子及其7个衍生物的几何构型,研究了各分子的电子结构;以稳定构型为基础,计算了各分子的电子光谱,理论计算值与实验值符合得较好.对电子光谱的本质在理论上进行了指认,部分化合物的电子光谱属于理论预测.

关键词: C60-TTF, 分子结构, 电子光谱, ZINDO

Abstract: Atotal of eight molecules of C60 TTF Cyclohexene Fused Dyads was investigated by ZINDOseries methods. The stable structure and electronic spectra were studied. The results suggested that the calculated electronic spectra the studied molecule were consistent well with those from the experiment. The calculated results have been explained micromechanically.

Key words: C60 TTF, Molecular structure, Electronic spectra, ZINDO

中图分类号: 

TrendMD: