量子化学计算方法研究溴丁烷E2消除反应——设计一个计算化学实验  

Quantum Chemical Calculation Study on the E2 Elimination Reaction of Halohydrocarbon:Designing a Computational Chemistry Experiment

作　　者：穆雪丽 韩玲利 刘涛 Xueli Mu;Lingli Han;Tao Liu(School of Chemistry,Chemical Engineering and Materials,Jining University,Qufu 273155,Shandong Province,China;School of Chemistry and Chemical Engineering,Qufu Normal University,Qufu 273165,Shandong Province,China)

机构地区：[1]济宁学院化学化工与材料学院,山东曲阜273155 [2]曲阜师范大学化学与化工学院,山东曲阜273165

出　　处：《大学化学》2025年第3期68-75,共8页University Chemistry

基　　金：山东省自然科学基金(ZR2022QB063)。

摘　　要：卤代烃E2消除反应是基础有机化学课程中的重要教学内容,由于缺乏直观形象化的描述导致学生理解困难。本文设计了一个面向化学本科专业的计算化学实验,通过量子化学计算阐明卤代烃发生E2消除反应的详细机理及其与SN2亲核取代反应的竞争机制,同时获取反应的热力学和动力学信息,帮助学生理解Zaitsev规则、选择性、反应热力学、反应动力学、过渡态、反应坐标等有机化学及物理化学中的基本概念。本实验旨在训练学生使用计算化学方法解决化学问题的基本思路,提升学生的科研素养。The E2 elimination reaction of halohydrocarbon is one of the most important reactions in foundational organic chemistry courses,however,the lack of visual description makes it difficult for undergraduates to understand the mechanism.This study designs a computational chemistry experiment for undergraduate chemistry majors,utilizing quantum chemical calculations to elucidate the detailed mechanism of E2 elimination and its competition mechanism with SN2 nucleophilic substitution.In this experiment,we obtained thermodynamic and kinetic properties of E2 elimination reaction,helping students understand fundamental concepts such as Zaitsev’s rule,selectivity,reaction thermodynamics,reaction kinetics,transition states,and reaction coordinates,which are integral to both organic and physical chemistry.The primary goal of this experiment is to train students in using computational chemistry methods to solve chemical problems,thereby enhancing their scientific research skills and scientific research literacy.

关 键 词：卤代烃 E2消除 Zaitsev规则 SN2亲核取代 量子化学计算 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]