| 关于取代苯化学位移的讨论 |
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| 引用本文： | 董洁,廖显威,陈国力,姜美华.关于取代苯化学位移的讨论[J].西南民族学院学报(自然科学版),2007,33(6):1373-1376. |
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| 作者姓名： | 董洁 廖显威 陈国力 姜美华 |
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| 作者单位： | 四川师范大学化学与材料科学学院 成都610068 |
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| 基金项目： | 四川省教育厅重点科研项目(2003A086)资助. |
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| 摘 要： | 就取代基对苯环上氢原子化学位移的影响进行粗略处理的现象,本文采用量子化学的计算,在B3LYP/6-31G(d)水平上对四种取代苯进行了全参数构型优化和振动分析,并用GIAO方法计算了它们的核磁共振氢谱,从理论上说明了取代基对苯环上不同位置上氢原子化学位移的影响是不同的.
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| 关 键 词： | 取代苯 核磁共振谱 化学位移 |
| 文章编号： | 1003-2843（2007）06-1373-04 |
| 收稿时间： | 2007-09-10 |
| 修稿时间： | 2007年9月10日 |
Discussion about the chemical shift of substituted benzene |
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| DONG Jie,LIAO Xian-wei,CHEN Guo-li,JIANG Mei-hua.Discussion about the chemical shift of substituted benzene[J].Journal of Southwest Nationalities College(Natural Science Edition),2007,33(6):1373-1376. |
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| Authors: | DONG Jie LIAO Xian-wei CHEN Guo-li JIANG Mei-hua |
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| Abstract: | In order to explain the approximate treatment for the chemical shift of hydrogens on the benzene ring affected by substituents,quantum chemistry calculation has been performed in this paper. Four substituented benzenes have been optimized at B3LYP/6-31G(d) level,and their vibrational analyses are also performed,and 1HNMR spectra is calculated by GIAO method.The calculation result indicates that substituents can affect chemical shifts of hydrogens at different positions on the benzene ring. |
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| Keywords: | substitutive benzene nuclear magnetic resonance spectra chemical shift |
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