酸催化丙酮碘化反应机理的理论研究
Theoretical Investigations on the Mechanism of Acid-catalyzed Iodation Reaction of Acetone
投稿时间:2018-02-10  修订日期:2018-03-27
DOI:
中文关键词: 酸催化  丙酮碘化反应  机理  过渡态理论  量子化学
英文关键词: Acid-catalyze  Acto nel Iodation  Reaction Mechanism  Transition State theory  Quantum Chemistry
基金项目:国家自然科学基金项目(面上项目,重点项目,重大项目)
作者单位E-mail
陈喜 化学与材料学院 ccnuchen@yahoo.com 
陆娟凤 化学与材料学院  
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中文摘要:
      利用量子力学的方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。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。我们的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所起到的作用。
英文摘要:
      A series of quantum chemistry studies were carried to investigate various competition pathways of the acid-catalyzed iodation reaction of acetone. The reaction consisted of two sub-reactions, the enolization of acetone and the iodation of enol. The present calculations demonstrated that the enolization of acetone was rate-determining, which was proceeded mainly through a single-step acid-assisted hydrogen shuttling pathway. The presented calculations reasonable explained the correlation between the reaction mechanism and the corresponded velocity equation. In addition, these calculations also revealed the roles of hydrated protons and water molecules in the reaction.
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