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

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

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,1HNMR,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Gaussian98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.

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.