陈喜, 陈慧慧,陆娟凤.酸催化丙酮碘化反应机理的理论研究[J].中南民族大学学报自然科学版,2019,(2):165-169
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
  
DOI:10.12130/znmdzk.20190202
中文关键词: 酸催化  丙酮碘化反应  反应机理  过渡态理论  量子化学
英文关键词: acid-catalyze  acetone iodination reaction  reaction mechanism  transition state theory  quantum chemistry
基金项目:国家自然科学基金资助项目(21273089)
作者单位
陈喜, 陈慧慧,陆娟凤 中南民族大学 化学与材料学院武汉430074 
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中文摘要:
      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.
英文摘要:
      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.
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