| 4种乙酰氧基对-2-苯乙烯基对苯并噻唑荧光性能的量子化学研究 |
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| 引用本文： | 徐伯华,梁晓琴.4种乙酰氧基对-2-苯乙烯基对苯并噻唑荧光性能的量子化学研究[J].四川师范大学学报(自然科学版),2002,25(4):400-402. |
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| 作者姓名： | 徐伯华 梁晓琴 |
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| 作者单位： | 1. 涪陵师范学院,化学系,重庆,涪陵,408000
2. 四川师范大学,化学与生命科学学院,四川,成都,610066 |
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| 基金项目： | 四川省教委重点科研基金资助项目 |
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| 摘 要： | 采用量子化学半经验AM1方法对 4种乙酰氧基 2 苯乙烯基苯并噻唑芳烃电致发光材料的性质进行了理论研究 .对各化合物优化后的构型作振动分析 ,均未出现虚频率 .在此基础上 ,采用CIS方法计算电子光谱 ,并对乙酰氧基的取代基效应进行了研究 ,所有计算结果与实验值基本吻合 .
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| 关 键 词： | 乙酰氧基-2-苯乙烯基苯并噻唑 量子化学 电子光谱 |
| 文章编号： | 1001-8395(2002)04-0400-03 |
| 修稿时间： | 2001年11月26 |
Quantum Chemistry Study on the Four Kinds of Acetoxy-2-styrylbenzothiazole Compounds |
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| XU Bo hua ,LIANG Xiao qin.Quantum Chemistry Study on the Four Kinds of Acetoxy-2-styrylbenzothiazole Compounds[J].Journal of Sichuan Normal University(Natural Science),2002,25(4):400-402. |
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| Authors: | XU Bo hua LIANG Xiao qin |
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| Institution: | XU Bo hua 1,LIANG Xiao qin 2 |
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| Abstract: | A theoretical study on the four kinds of acetoxy 2 styrylbenzothiazole compounds by semi empirical AM1 is given in this paper. For all optimal configurations, there is no imaginary frequency in vibrational analysis. On this basis, the electronic spectra have been calculated by CIS method. The effects of acetoxy on the luminescence have been studied. All calculated results are basically consistent with experimental values. |
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| Keywords: | Acetoxy 2 styrylbenzothiazole compounds Quantum chemistry Electronic spectrum |
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