Electrophilic Aromatic Nitration: Substituent Effects of Monosubstituted Benzenes

被引：3

作者：

Wang, Peng-Cheng ^{[1
]}

Chen, Jing ^{[1
]}

Lu, Ming ^{[1
]}

机构：

[1] Nanjing Univ Sci & Technol, Sch Chem Engineer, Nanjing 210094, Peoples R China

来源：

JOURNAL OF THE CHINESE CHEMICAL SOCIETY | 2010年 / 57卷 / 5A期

关键词：

Electrophilic aromatic substitution; Orientation effect; Nitrification strength; Nitrification activity; Activation hardness; MECHANISM; APPROXIMATION; SELECTIVITY; DENSITY; TOLUENE; CORRECT;

D O I：

10.1002/jccs.201000134

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

By the method of Density Functional Theory, at B3LYP/6-311G** level, works are done to optimize the charge distribution of nine kinds of aromatic groups. Meanwhile, the activation hardness is introduced and used to check the presented. calculations' validity. Based on these studies, the orientation of electrophilic aromatic substitution is discussed. Experimental results show that the nitrification activity described with NBO net charge has a relationship with the nitrification strength, and it is an excellent index for predicting orientation effects.

引用

页码：967 / 971

页数：5

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