关于取代苯化学位移的讨论  

Discussion about the chemical shift of substituted benzene

作　　者：董洁[1] 廖显威[1] 陈国力[1] 姜美华[1] 

机构地区：[1]四川师范大学化学与材料科学学院,成都610068

出　　处：《西南民族大学学报（自然科学版）》2007年第6期1373-1376,共4页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：四川省教育厅重点科研项目(2003A086)资助.

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.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 substituentcd 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

关 键 词：取代苯 核磁共振谱 化学位移 

分 类 号：O64[理学—物理化学]