几种噻唑杂环偶氮类化合物的可见吸收光谱  

Study on the Prediction of Visible Absorption Maxima of Thiazole Heterocyclic Azo Compounds

作　　者：刘军娜[1] 陈志荣[2] 

机构地区：[1]河南科技大学化工与制药学院,河南洛阳471003 [2]浙江大学材料与化学工程学院,浙江杭州310027

出　　处：《江南大学学报（自然科学版）》2008年第2期244-247,共4页Joural of Jiangnan University (Natural Science Edition)　

基　　金：河南科技大学博士科研启动基金项目

摘　　要：利用密度泛函中使用Lee-Yang-Parr相关泛函的Becke三参数混合泛函(B3LYP)方法,在6-311G*基组水平下对5种噻唑杂环偶氮类化合物进行构型优化,然后用TD-DFT方法和ZINDO/S方法分别计算它们的可见吸收光谱,其结果均与实验值比较吻合;对比发现,对于最大吸收波长的计算,通过调节π-π重叠加权因子(OWFπ-π),ZINDO/S法能以较快的速度得到较好的结果;在用ZINDO/S计算的过程中,经过回归分析发现OWFπ-π与噻唑环上硫原子电荷值ZS有较好的线性关系,这一关系不仅可从量子化学的角度进行解释,而且可用于同类化合物可见吸收光谱的预测.分子轨道研究表明,这些化合物的最高可见吸收波长主要对应着共轭体系中供电子体到受电子体的电子跃迁.Based on Becke-3-parameter-Lee-Yang-Parr （ B3LYP）/6-311 G^＊ of DFT, the geometries of five thiazole heterocyclic azo compounds are optimized, and their visible absorption maxima are calculated with TD-DFT method and ZINDO/S method respectively. The results agree with the observed values. It is shown that for the calculation of visible absorption ZINDO/S method could quickly attain better results by adjusting OWFπ-π value than TD-DFT method. In virtue of method of regression it is found that the linear relationship between OWFπ-π and Zs is excellent. The relationship could not only be explained in terms of quantum theory, but also be used to predict visible absorption maxima of other thiazole heterocyclic compounds in the same series. The study on molecular orbital indicates that their visible absorption maxima correspond to the electron transition from HOMO to LUMO.

关 键 词：噻唑杂环 含时密度泛函 重叠加权因子 可见吸收光谱 

分 类 号：O64[理学—物理化学]