| 萘及其1-卤素取代化合物的荧光光谱的量子化学研究 |
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| 引用本文： | 刘芳玲,张红梅,廖显威.萘及其1-卤素取代化合物的荧光光谱的量子化学研究[J].四川师范大学学报(自然科学版),2009,32(4). |
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| 作者姓名： | 刘芳玲 张红梅 廖显威 |
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| 作者单位： | 四川师范大学,化学与材料科学学院,四川,成都,610066 |
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| 基金项目： | 四川省教育厅自然科学重点基金 |
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| 摘 要： | 萘及其化合物一般具有较大的共轭体系,是一类良好的电致发光材料.对萘及其卤代化合物的荧光光谱进行了理论研究.在B3LYP/6-31G水平下优化了4种化合物的几何构型.在振动分析中,均未出现虚频率.基于此,在B3LYP/6-31G的水平下计算了该类化合物的荧光光谱,所有计算结果与实验值基本吻合.
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| 关 键 词： | 萘及其化合物 荧光光谱 量子化学 |
Quantum Chemical Study on Fluorescence Spectra of Naphthyl and Its 1-naphthyl Halides |
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| LIU Fang-lin,ZHANG Hong-mei,LIAO Xian-wei.Quantum Chemical Study on Fluorescence Spectra of Naphthyl and Its 1-naphthyl Halides[J].Journal of Sichuan Normal University(Natural Science),2009,32(4). |
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| Authors: | LIU Fang-lin ZHANG Hong-mei LIAO Xian-wei |
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| Institution: | College of Chemistry and Materials Science;Sichuan Normal University;Chengdu 610066;Sichuan |
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| Abstract: | Napthalene and its compounds generally have a bigger conjugate system.They are good electronic luminescence materials.A theoretical study on fluorescence spectra of four naphthayl halogenated compounds is given in this paper.Their geometric configurations are optimized by ab initio method,at B3LYP/6-31G level.Vibrational analyses are performed,and there is no imaginary frequency in their vibrational spectra.On these bases,their electronic spectra have been calculated by CIS method,at B3LYP/6-31G level.The c... |
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| Keywords: | Naphthaline and its compounds Fluorescence spectra Quantum chemistry |
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