| 二氯苯3种同分异构体及其阳离子的红外光谱研究 |
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| 引用本文： | 孔轶众,孔祥和,李晓明,刘在国.二氯苯3种同分异构体及其阳离子的红外光谱研究[J].光谱实验室,2009,26(6):1437-1440. |
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| 作者姓名： | 孔轶众 孔祥和 李晓明 刘在国 |
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| 作者单位： | 曲阜师范大学物理工程学院,山东省曲阜市静轩西路57号,273165 |
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| 基金项目： | 曲阜师范大学博士科研启动基金 |
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| 摘 要： | 用从头算理论,在B3LYP/6-31G（d）基组水平上对二氯苯3种同分异构体及其阳离子进行了优化计算,得到其稳定构型,从而得到它们的红外振动光谱;计算结果显示,二氯苯的3种同分异构体的电离是对二氯苯中氯原子的电离。通过对所得红外光谱的分析得到,二氯苯3种同分异构体及其阳离子的红外振动谱有很大的差别,氯的位置的不同对偶极矩变化的大小有很大的影响;而且,分子的电离对振动偶极矩的变化产生了较大的影响。
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| 关 键 词： | 二氯苯 同分异构体 红外光谱 从头算 |
Research on the IR of Three Isomers of Dichlorobenzene and Their Positive Ion |
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| KONG Yi-Zhong KONG Xiang-He LI Xiao-Ming LIU Zai-Guo.Research on the IR of Three Isomers of Dichlorobenzene and Their Positive Ion[J].Chinese Journal of Spectroscopy Laboratory,2009,26(6):1437-1440. |
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| Authors: | KONG Yi-Zhong KONG Xiang-He LI Xiao-Ming LIU Zai-Guo |
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| Institution: | KONG Yi-Zhong KONG Xiang-He LI Xiao-Ming LIU Zai-Guo (College of Physics and Engineering,Qufu Normal University,Qufu,Shandong 273165,P.R.China) |
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| Abstract: | The geometric structure of C7H8OH+ was optimized based on ab initio calculation at B3LYP/6-31G(d) level as well as their IR.Through the analysis of the known IR,the three isomers of benzene dichloride and the IR of their positive ion are of great differences.The different locations of chlorine have a strong influence on the dipole moment.In addition,the ionizing of molecules exerts a great influence on the vibration dipole moment. |
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| Keywords: | Dichlorobenzene Isomer IR Ab Initio Calculation |
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