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有机化学
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有机化学 ›› 2006, Vol. 26 ›› Issue (02): 194-198. 上一篇    下一篇

研究论文

2,3-二硫苄基-6,7-二(2-氰基乙硫基)四硫富瓦烯的合成及其性质研究

朱玉兰*,1,2 尹起范1，盛振环1,2，杨艳杰2，李锦莲2，卢然3   

  1. (1淮阴师范学院化学系 江苏省低维材料化学重点建设实验室 淮安 223300)
    (2延边大学理工学院化学系 延吉 133002)
    (3吉林大学化学学院 长春 130023)
  • 收稿日期:2004-08-31 修回日期:2005-08-04 发布日期:2006-01-21
  • 通讯作者: 朱玉兰

Synthesis and Properties of 2,3-Bis(benzylthiomethyl)- 6,7-bis(2-cyanoethylthio)tetrathiafulvalene

ZHU Yu-Lan*,1,2,YIN Qi-Fan1,SHENG Zhen-Huan1,2
YANG Yan-Jie2,LI Jin-Lian2,LU Ran3   

  1. (1 Department of Chemistry, Huaiyin Teachers College, Jiangsu Key Laboratory for Chemistry of
    Low-Dimensional Materials, Huaian 223300)
    (2 Department of Chemistry, Science and Engineering College, Yanbian University, Yanji 133002)
    (3 Department of Chemistry, Jilin University, Changchun 130023)
  • Received:2004-08-31 Revised:2005-08-04 Published:2006-01-21
  • Contact: ZHU Yu-Lan

PDF

1357

被引次数

21

设计合成了2,3-二硫苄基-6,7-二(2-氰基乙硫基)四硫富瓦烯. 以UV-Vis, 1H NMR, IR, MS和元素分析进行了表征, 测定了产物的循环伏安图. 运用Gaussian 98量子化学程序包, 采用密度泛函 (DFT) 的方法, 在B3LYP/6-31G(d) 水平上对分子的几何构型进行了优化. 计算结果表明, 由于取代基的引入使体系的HOMO能量降低, 分子趋于稳定, 这与分子的设计是一致的.

关键词: TTF衍生物, 循环伏安, 电子光谱, 密度泛函理论

2,3-Bis(benzylthiomethyl)-6,7-bis(2-cyanoethylthio)tetrathiafulvalene was synthesized and characterized by UV-Vis, 1H NMR, IR, MS spectra and element analyses. Its behaviors were studied employing cyclic voltammetry (CV) method using Gaussian 98 quantum chemical program package, and the method of density functional theory (DFT) at the level of B3LYP/ 6-31G(d), to optimize molecular geometry structure. The results showed that with the introduction of substituents HOMO energy of the title compound becomes low. As a result, molecule tends to be stable, which is fit with the idea of design.

Key words: cyclic voltammetry, electronic spectrum, DFT, TTF derivative