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
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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.Abstract: 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 te...
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