大学化学2025，Vol.40Issue(3)：92-99,8.DOI:10.12461/PKU.DXHX202405072
酸催化羧酸与醇酯化反应的计算化学研究
Computational Chemistry Study of Acid-Catalyzed Esterification Reactions between Carboxylic Acids and Alcohols
摘要
Abstract
Esterification reactions are an important class of chemical reactions,typically involving the reaction between alcohols and carboxylic acids under acid catalysis to form esters via dehydration.This paper uses several typical esterification reactions as examples and explore three common esterification mechanisms at the molecular level:addition-elimination,carbocation,and acyl cation mechanisms.Both the thermodynamic and kinetic properties of the reactions are examined.The calculated results provide intuitive physical images and quantitative support for understanding qualitative descriptions of esterification reactions found in organic chemistry textbooks,such as"The mechanism of esterification reaction depends on the types of carboxylic acids and alcohols","The acid eliminates the hydroxyl group,and the alcohol loses a hydrogen atom in esterification reaction",and"Esterification reactions are slow and reversible".These findings offer students a deeper,more comprehensive understanding of esterification reactions.This paper can serve as a teaching case to guide undergraduates in learning computational chemistry,emphasizing the important role of computational chemistry in elucidating the relationship between molecular structures and properties.关键词
酯化反应/羧酸/醇/反应机理/量子化学计算Key words
Esterification reaction/Carboxylic acid/Alcohol/Reaction mechanism/Quantum chemical calculations分类
社会科学引用本文复制引用
冯爱利,陆鑫,刘鹏,张冬菊..酸催化羧酸与醇酯化反应的计算化学研究[J].大学化学,2025,40(3):92-99,8.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(Z2022024,Z2022169) （Z2022024,Z2022169）
山东大学教育教学改革研究项目(2024Z07,2023Y061,2023Y102) （2024Z07,2023Y061,2023Y102）
济南市科技局"新高校20条"项目 （）
