| 水溶液中苯的卤素取代物的荧光光谱的理论研究 |
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| 引用本文： | 赵颖,王莹,吴雪梅,邓嘉莉,廖显威,范志金.水溶液中苯的卤素取代物的荧光光谱的理论研究[J].西南民族学院学报(自然科学版),2004,30(4):443-445. |
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| 作者姓名： | 赵颖 王莹 吴雪梅 邓嘉莉 廖显威 范志金 |
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| 作者单位： | [1]四川师范大学化学学院，成都610066 [2]南开大学元素有机化学国家重点实验室，天津市300071 |
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| 摘 要： | 采用量子化学半经验方法RHF／AM1对(Cl，Br，I)取代的苯进行水溶液中的构型优化，经振动分析，未出现虚频率，在此基础上用RHF／CIS方法分别计算了它们的荧光光谱，并与其气相计算的结果进行了对比，发现在水溶液中的计算结果能更好地符合实验值。
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| 关 键 词： | 苯 荧光光谱 量子化学 CIS |
| 文章编号： | 1003-2843(2004)04-0443-03 |
| 修稿时间： | 2003年11月17 |
A theoretical study of fluorescence spectra of halogenated benzenes in solution |
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| ZHAO Ying,WANG Ying,WUXue-mei,DENG Jia-li,LIAO Xian-wei,FAN Zhi-jin.A theoretical study of fluorescence spectra of halogenated benzenes in solution[J].Journal of Southwest Nationalities College(Natural Science Edition),2004,30(4):443-445. |
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| Authors: | ZHAO Ying WANG Ying WUXue-mei DENG Jia-li LIAO Xian-wei FAN Zhi-jin |
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| Abstract: | The fluorescence spectra of halogenated benzenes have been studied. Their geometric configurations have been optimized by semi-empirical RHF/AM1 of quantum chemistry. There is no imaginary frequency in vibrational analysis. Their fluorescence spectra have also been calculated by RHF/CIS. The results of calculation in solution are in better agreement with experimental values than in gas phase. |
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| Keywords: | benzene quantum chemistry fluorescence spectra CIS |
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