Abstract The acid-catalyzed iodination of acetone is a classic complex reaction that is generally used in physical chemistry textbooks as a model reaction to study the kinetic properties of chemical reactions.To help students deepen their understanding of the reaction’s characteristics,this paper employs computational chemistry methods to investigate the molecular mechanism and kinetic properties of the reaction.The results indicate that the presence of acid is essential for the iodination of acetone,as it not only facilitates the isomerization of acetone to enol(the rate-controlling step)but also provides reactive species(H2OI+)for the enol iodination.The computational results offer an intuitive physical image and quantitative insights to aid in understanding the iodination of acetone.The research methods used in this study help students recognize the importance of computational chemistry as a valuable tool for exploring the mechanisms and properties of chemical reactions.
FENG Ai-Li, CAO Zhao-Xiang, YUE Zhen-Ming, ZHU Rong-Xiu, MA Yu-Chen, ZHANG Dong-Ju. Computational Chemistry Study of Acid-Catalyzed Iodination of Acetone[J]. Chinese Journal of Chemical Education, 2025, 46(14): 113-117.
