大学化学2025，Vol.40Issue(3)：68-75,8.DOI:10.12461/PKU.DXHX202404057
量子化学计算方法研究溴丁烷E2消除反应
Quantum Chemical Calculation Study on the E2 Elimination Reaction of Halohydrocarbon:Designing a Computational Chemistry Experiment
摘要
Abstract
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Key words
Halohydrocarbon/E2 elimination reaction/Zaitsev's rule/SN2 nucleophilic substitution/Quantum chemical calculation分类
教育学引用本文复制引用
穆雪丽,韩玲利,刘涛..量子化学计算方法研究溴丁烷E2消除反应[J].大学化学,2025,40(3):68-75,8.基金项目
山东省自然科学基金(ZR2022QB063) （ZR2022QB063）
