高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (1): 95.

• 研究论文 • 上一篇    下一篇

四烃硫基四硫富瓦烯的电化学性质及三维定量结构性能关系研究

李华, 田敏, 张四纯, 高鸿   

  1. 西北大学分析科学研究所, 西安 710069
  • 收稿日期:1999-08-20 出版日期:2001-01-24 发布日期:2001-01-24
  • 通讯作者: 李 华(1962年出生),男,博士,教授,从事化学计量学及过程分析化学研究.
  • 基金资助:

    国家自然科学基金批准号:20075021;陕西省自然科学基金;陕西省教委重点科研计划资助

Studies on Electrochemical Properties of Tetrahydrocarbonthia- tetrathiafulvalenes and Their Three-dimensional Quantitative Structure-property Relationship(3D-QSPR)

LI Hua, TIAN Min, ZHANG Si-Chun, GAO Hong   

  1. Institute of Analytical Science, Northwest University, Xi'an 710069, China
  • Received:1999-08-20 Online:2001-01-24 Published:2001-01-24

摘要: 以四烃硫基四硫富瓦烯(TTF)为研究对象,合成了6个新的π电子给体化合物,并用循环伏安法考察了其电化学性质,同时用比较分子力场(CoMFA)研究了TTF衍生物的结构与其电化学性质的三维定量结构性能关系,提出了对TTF结构改造的方法,对新型TTF类化合物的合成有重要的指导意义.

关键词: 四烃硫基四硫富瓦烯, 三维定量结构性能关系, 循环伏安法

Abstract: Three-dimensional quantitative structure-property relationship(3D-QSPR) and comparative molecular field analysis(CoMFA) have been applied to elucidating the correlation of the structures of tetrahydrocarbonthia-tetrathiafulvalenes(TTF) and their electrochemical properties. Six new π-donor TTFmolecules are prepared and their electrochemical properties have also been investigated by cyclic voltammogram. CoMFAresulted in a quantitative description of major steric and electrostatic field effects, and gave significant new insights to the factors governing electrochemical properties. The model was used to predict the half-wave potentials of TTFwith satisfactory results.

Key words: Tetrahydrocarbonthia-tetrathiafulvalenes, Three-dimensional quantitative structure-property relationship, Cyclic voltammetry

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