含有dithiole-2-one的苯并噻吩基乙烯化合物光致变色反应的溶剂效应  

SOLVENT EFFECTS STUDY ON THE PHOTOCHROMIC BEHAVIOR OF DIARYLETHENE WITH BENZOTHIOPHENES AS ARYL GROUPS AND DITHIOLE-2-ONE AT THE ETHENIC

作　　者：王秀蓉[1] 陈德展[1] 张桂秋[1] 雒琪[2] 孙楠[1] 

机构地区：[1]山东师范大学化学化工与材料科学学院,济南250014 [2]山东省立医院,济南250021

出　　处：《山东师范大学学报（自然科学版）》2008年第1期78-80,共3页Journal of Shandong Normal University(Natural Science)

基　　金：山东教育厅科技计划项目资助(J05G01)

摘　　要：采用B3LYP/6-311G方法及溶剂效应中的极化连续模型,对含有dithiole-2-one的二苯并噻吩基乙烯化合物(BTDO)进行了理论计算研究.并运用TD/B3LYP/6-311G方法计算了其电子吸收光谱,得到的最大吸收波长与气相中所得到的实验值相吻合;研究还发现第一激发三重态对应的是分子的HOMO→LUMO(π→π*)电子跃迁.通过分析其前线分子轨道,解释了不同溶剂下吸收光谱的差异.Theoretical studies on sulfur-oxidized diarylethene（BTDO） have been carried out using B3LYP/6-311G method in different solvents.The bulk solvent effects are evaluated by means of the Polarizable Continuum Model（PCM）.On the basis of geometric structure in the ground state,we calculated the electronic absorption spectra using TD/B3LYP/6-311G approach.The result agrees well with experimental data which calculated in the solvent of acetonitrile and show that the first triplets excited state results from the electron transition from HOMO to LUMO（π→π）.The different solvent effects on the absorption spectra have been reasonably explained through analyzing the frontier molecular orbitals.

关 键 词：苯并二噻吩基乙烯化合物 溶剂效应 含时密度泛函理论 

分 类 号：O64[理学—物理化学]