【摘要】 酸催化的丙酮碘化反应是一个经典的复杂反应，物理化学实验教材将其作为模型反应，设计为研究化学反应动力学性质的综合实验。为帮助学生加深对该反应性能的理解，用计算化学方法研究了该反应的分子机理及其动力学性质。结果表明，酸性环境是丙酮碘化反应的必要条件，它一方面促进丙酮异构化为烯醇（反应的速控步骤）,另一方面为烯醇碘化提供有效的活性组分（H₂OI⁺）。计算结果提供了理解丙酮碘化反应的直观物理图像和定量信息。所用研究方法有益于学生充分认识计算化学是研究化学反应机理和性能的重要手段。更多还原

【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.更多还原