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文章采用量子化学B3LYP方法,在6-31g基组水平下对3种β-巯基乙胺席夫碱进行几何构型优化,经振动分析,均未出现虚频率.在此基础上用TD-DFT方法计算了3种化合物的荧光光谱,所得计算值与实验值基本相符.理论计算表明,巯基乙胺类席夫碱化合物是性能较好的发光材料.
In this paper, B3LYP method was used to optimize the geometrical configurations of the three kinds of β-mercaptoethylamine Schiff bases at the base group level of 6 to 31g, and no virtual frequencies were observed by vibration analysis.On the basis of TD-DFT The fluorescence spectra of the three compounds were calculated and the calculated values were in good agreement with the experimental data.The theoretical calculations show that the mercaptoethylamine Schiff base compound is a better luminescent material.