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
李琳 1杨宝华 1张爱华1
作者信息
- 1. 首都医科大学 燕京医学院,北京 101300
- 折叠
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.
Abstract
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Key words
Gaussian software/Multiwfn software/Fukui function/aromatic heterocyclic compounds/reaction sites/graphical visualization引用本文复制引用
基金项目
首都医科大学教育教学改革专项课题(2023JYS004)
出版年
2024
NETL
NSTL
万方数据