大学化学2025，Vol.40Issue(3)：16-22,7.DOI:10.12461/PKU.DXHX202403010
计算化学方法再探"碘催化氯苯的氯代反应"
Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods
摘要
Abstract
This paper explores the"Iodine-Catalyzed Chlorination Reaction of Chlorobenzene",a topic derived from a question in the 2021 National College Entrance Examination chemistry paper for Zhejiang,which embodies a myriad of fundamental chemical concepts and theories.Previous work has delved into this topic,yet their findings diverged from the descriptions provided in the exam paper.Utilizing Density Functional Theory(DFT)calculations,this study conducts a comprehensive reexamination of the reaction,identifying the catalytically active component and its formation mechanism.It elucidates the molecular mechanisms,thermodynamics,and kinetics of the chlorination reaction of chlorobenzene,evaluates the reactivity of ortho,meta,and para substitutions,and investigates the impact of electronic and steric effects on the reactivity.The computational results align with the description in the exam paper,affirming the question's precision and scientific accuracy.The insights gained from this research significantly contribute to students'deeper understanding of electrophilic aromatic substitution reactions in aromatic compounds.关键词
氯苯/氯代/碘/反应机理/计算化学Key words
Chlorobenzene/Chlorination/Iodine/Reaction Mechanism/Computation Chemistry分类
教育学引用本文复制引用
闫虹廷,冯爱利,朱荣秀,刘磊,张冬菊..计算化学方法再探"碘催化氯苯的氯代反应"[J].大学化学,2025,40(3):16-22,7.基金项目
国家自然科学基金(22273051) （22273051）
山东省高等教育本科教学改革研究项目(Z2022169) （Z2022169）
山东大学教育教学改革研究项目(2024Z07,2023Y061) （2024Z07,2023Y061）
