基于福井函数方法的芳杂环化合物亲电取代反应位点预测及图形可视化教学应用  

Prediction and Graphical Visualization Teaching Applications of Electrophilic Substitution Reaction Sites of Aromatic Heterocyclic Compounds Based on Fukui Function Method

作　　者：李琳[1] 杨宝华[1] 张爱华[1] LI Lin;YANG Bao-hua;ZHANG Ai-hua(Yanjing Medical College,Capital Medical University,Beijing 101300,China)

机构地区：[1]首都医科大学燕京医学院,北京101300

出　　处：《安徽师范大学学报（自然科学版）》2024年第2期129-135,共7页Journal of Anhui Normal University(Natural Science)

基　　金：首都医科大学教育教学改革专项课题(2023JYS004).

摘　　要：基于福井函数方法,利用Gaussian和Multiwfn软件预测了常见芳杂环化合物及取代芳杂环化合物的亲电取代反应位点,使之以可视化图像形式展现并应用于基础有机化学的教学实践。The electrophilic substitution reaction sites of common aromatic heterocyclic compounds and substitut-ed aromatic heterocyclic compounds were predicted theoretically based on the Fukui function method by using Gaussian and Multiwfn software,which were presented as graphical visualization images and applied to the teach-ing practice of basic organic chemistry.

关 键 词：Gaussian软件 Multiwfn软件 福井函数 芳杂环化合物 反应位点 图形可视化 

分 类 号：O641[理学—物理化学] O626[理学—化学]