酸催化丙酮碘化反应机理的理论研究  

Theoretical investigation on the mechanism of acid-catalyzed iodination reaction of acetone

作　　者：陈喜[1] 陈慧慧 陆娟凤 CHEN Xi;CHEN Huihui;LU Juanfeng(College of Chemistry and Materials Science,South-Central University for Nationalities,Wuhan 430074,China)

机构地区：[1]中南民族大学化学与材料学院

出　　处：《中南民族大学学报（自然科学版）》2019年第2期165-169,共5页Journal of South-Central University for Nationalities：Natural Science Edition

基　　金：国家自然科学基金资助项目(21273089)

摘　　要：利用量子力学法对酸催化丙酮碘化反应的多种竞争性途径进行了一系列的理论研究,分析了该反应由丙酮烯醇化和烯醇碘化两个子反应构成.计算结果表明:丙酮烯醇化反应为决速反应,主要通过酸辅助单步质子转移反应途径来实现.研究结果合理地解释了反应机理和速率方程之间关系,从微观角度揭示了水合质子以及水分子在反应中的作用.A series of theoretical studies were carried to investigate various competition pathways of the acid-catalyzed iodination reaction of acetone by quantum mechanics.The reaction was found consisted of two sub-reactions:the enolization of acetone and the subsequent iodination of enol.The present calculation demonstrated that the enolization of acetone was rate-determining,which proceeded mainly through a single-step acid-assisted hydrogen transfer pathway.The result reasonably explained the correlation between the reaction mechanism and the rate equation.In addition,the calculation also revealed the role of hydrated protons and water molecules in the reaction.

关 键 词：酸催化 丙酮碘化反应 反应机理 过渡态理论 量子化学 

分 类 号：O643.12[理学—物理化学]