摘要
采用量子化学半经验方法RHF/AM1对 3种有较高杀霉活性的 2 苯乙烯基苯并噻唑类化合物的电致发光性质进行了理论研究 ,对探索新型有机发光材料以及设计具有特定光电转换功能材料的分子提供了一种新的研究方法。对各化合物进行的构型优化表明 ,分子具有一定的平面结构 ,且具有较大的离域π键。对优化后的构型进行振动分析 ,其最小振动频率分别为 1 3 5 0 ,9 66,7 5 3cm-1,均未出现虚频率。 4种化合物的HOMO和LUMO之间的能量差ΔE分别为 7 83 8,7 70 6,7 2 88eV ,ΔE较小 ,离域电子容易激发。在此基础上用RHF/CIS方法分别计算了它们的荧光光谱 ,选用 1 1 5 3个组态进行计算 ,所得结果与实验值基本符合。
A theoretical study on three 2-styrylbenzothiazole compounds with better activity of killing moulds by semi-empirical method is given in this paper. Their geometric configurations have been optimized by semi-empirical method RHF/AM1. The results of optimization show that most of the atoms are in the same plane. Their smallest (vibrational) frequencies are 13.50, 9.66, 7.53 cm^(-1) and there is no imaginary frequency in vibrational analysis. Energy differences between HOMO and LUMO are 7.838, 7.706 and 7.288 eV. ΔE is so small that the electrons can be easily excited. Their fluorescence spectra have also been calculated by RHF/CIS. The values are essentially consistent with experimental values. All the spectra data are calculated by ideal gas models, but the experimental (values) are determined in solutions. So it is permitted that there are some differences between them.
出处
《发光学报》
EI
CAS
CSCD
北大核心
2004年第1期51-54,共4页
Chinese Journal of Luminescence
基金
国家自然科学基金重点项目 ( 2 0 13 40 2 0 )
南开大学有机化学国家重点实验室开放基金资助项目
