几种氨基嘧啶类化合物吸收波长的预测研究  

Research on the Prediction of Visible Absorption Maxima of Amino Pyrimidine 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]浙江大学材料与化工学院,浙江杭州310027

出　　处：《信阳师范学院学报（自然科学版）》2009年第2期212-215,共4页Journal of Xinyang Normal University(Natural Science Edition)

基　　金：河南科技大学博士科研启动基金资助;河南省高等学校青年骨干教师资助项目(豫教高[2005]461号)

摘　　要：对几种氨基嘧啶类化合物利用密度泛函的B3LYP/6-311G*进行构型优化,然后用TD-DFT方法和ZINDO/S方法分别计算了它们的最高吸收波长,结果与实验值较好吻合.研究发现,对于最高吸收波长的计算,通过调节OWFπ-π(π-π重叠加权因子),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,回归分析发现OWFπ-π与苯环和嘧啶环间夹角α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波长的预测.分子轨道的研究表明,这些化合物的最高可见吸收主要对应着共轭体系中给电子体到受电子体的电子跃迁.Based on B3LYP/6-311G^＊ of DFT, the geometries of amino pyrimidine compounds were optimized, and then their visible absorption maxima were calculated with TD-DFT method and ZINDO/S method respectively. The results agree well with the observed values. It was shown that for the calculation of visible absorption, ZINDO/S method could attain better results at express speed by adjusting OWFπ-π. It was found that the linear relationship between OWFπ-π and α is excellent. The relationship could not only be explained in terms of quantum theory, but also be used to the prediction of visible absorption maxima of other amino pyrimidine compounds in the same series. What＇ s more, the study on molecular orbital indicated that their visible absorption maxima correspond to the electron transition from HOMO to LUMO.

关 键 词：氨基嘧啶类化合物 密度泛函 ZINDO/S 可见吸收光谱 

分 类 号：O641[理学—物理化学]