量子化学计算理解苯环上取代基的电子效应  

Enhancing Understanding of the Electronic Effect of Substituents on Benzene Rings Using Quantum Chemistry Calculations

作　　者：郑雅琴 卓练 李萌 荣春英[1] Yaqin Zheng;Lian Zhuo;Meng Li;Chunying Rong(College of Chemistry and Chemical Engineering,Hunan Normal University,Changsha 410081,China)

机构地区：[1]湖南师范大学化学化工学院,长沙410081

出　　处：《大学化学》2025年第3期193-198,共6页University Chemistry

基　　金：国家自然科学基金(22373034);湖南省大学生创新创业项目(S202410542174);湖南省教育厅教改重点项目(202401000516)。

摘　　要：苯环上取代基的电子效应是影响其定位效应的主要因素,是基础有机化学的重要教学内容。本文首先总结了文献中关于取代基定位效应的分析与理论预测方法,以此为基础,利用量子化学计算研究了具有复杂电子效应的取代苯环的电荷分布和能量分析,给出了从量子计算化学角度定量理解取代基电子效应的结论。研究过程有助于提高学生对计算化学的兴趣,培养学生多角度分析问题和解决问题的能力,加深对取代基定位效应的理解。The electronic effects of substituents on the benzene ring are the dominant factors influencing their directing effects,which are a key topic in fundamental organic chemistry.In this work,we first summarize the theoretical methods for analyzing predicting the substituent directing effects,as discussed in the literature.Quantum chemistry calculations are then employed to investigate the charge distribution and energetic profiles of several benzene derivatives,with complex electronic effects examined.The findings provide a quantitative understanding of the electronic effects of substituents from a quantum chemical perspective.This research aims to stimulate students'interest in computational chemistry and enhance their ability to approach problems from multiple angles,thereby deepening their understanding of the directing effects of substituents.

关 键 词：电子效应 定位效应 亲电取代 拉电子效应 吸电子效应 区域选择性 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]