Citation: Xuefei Zhao, Xuhong Hu, Zhenhua Jia. 理论与计算化学在傅-克烷基化反应教学中的应用[J]. University Chemistry, ;2025, 40(8): 360-367. doi: 10.12461/PKU.DXHX202410008 shu

理论与计算化学在傅-克烷基化反应教学中的应用

Xuefei Zhao ^1,, ,
Xuhong Hu ¹ ,
Zhenhua Jia ^2,,

1.
School of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing 211800, China;
2.
Department of Chemistry, Fudan University, Shanghai 200433, China

Corresponding author: Xuefei Zhao, Zhenhua Jia,
Received Date: 8 October 2024
Revised Date: 15 January 2025

傅-克烷基化反应是有机化学课程中芳香亲电取代反应中最具代表性的教学内容。然而，传统教材往往缺乏对反应机制的定量描述和直观展示，导致学生难以深入掌握其内在机理。基于此，本文利用量子化学计算手段设计了一个实践性的教学方案，该方案引导学生通过理论化学方法获得定量的数据和直观的结构图形，解析反应的热力学和动力学信息，从而深入理解傅-克烷基化反应的机理。本文将量子化学计算与有机化学教学内容紧密结合，旨在加深学生对化学基础概念和理论的理解，同时拓宽他们的知识视野，激发创新思维，领悟用计算化学的手段来解决复杂有机化学问题的方法。
- Friedel-Crafts alkylation,
- Electrophilic aromatic substitution,
- Benzene,
- Quantum chemical calculations
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