Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province,College of Chemistry and Chemical Engineering,China West Normal University,Nanchong 637000,China
Abstract In view of the memory formula of “acid dehydroxylation and alcohol dehydrogenation” is often used to briefly outline the esterification reaction process in middle school teaching,which is very one-sided. In order to improve the scientific understanding of the esterification reaction mechanism,Gaussian software was used to deeply investigate the reaction mechanism. The results indicated that acetic acid first underwent protonation,which reacted with ethanol to form intermediate via nucleophilic attack. Finally,dehydration happened to the intermediate to yield ester with the memory formula of “acid dehydroxylation and alcohol dehydrogenation”. The change of the reaction rate constant revealed the basis for the choice of reaction temperature of 383.15~393.15 K. This not only provided theoretical support for high school chemistry teachers when designing their curricula,but also laid a solid foundation for cultivating students’ scientific thinking and accurate understanding of the essence of organic reactions.
HUANG Xiu-Li, HOU Hong-Xia, CHEN Bin, FENG Tian-Tian, ZHOU Da-Gang. Application of Computational Chemistry in Mechanism Teaching of Esterification: Reaction of Acetic Acid and Ethanol[J]. Chinese Journal of Chemical Education, 2025, 46(9): 116-119.
