高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (7): 1313.

• 研究论文 • 上一篇    下一篇

苯胺和乙二醇生成吲哚反应机理的DFT理论研究

孙仁安1,2, 刘红艳1, 张旭1, 韩克利3   

  1. 1. 辽宁师范大学化学系,大连116029;
    2. 吉林大学理论化学计算国家重点实验室,长春130023;
    3. 中国科学院大连化学物理研究所,分子反应动力学国家重点实验室,大连116023
  • 收稿日期:2004-07-08 出版日期:2005-07-10 发布日期:2005-07-10
  • 通讯作者: 孙仁安(1942年出生),男,硕士,教授,从事理论与催化化学研究.E-mail:sg422110@mail.dlptt.ln.cn E-mail:sg422110@mail.dlptt.ln.cn
  • 基金资助:

    吉林大学理论化学计算国家重点实验室;辽宁省教育委员会科研基金资助.

DFT Theoretical Study on Mechanism of Indole Formation from Aniline and Glycol

SUN Ren-An1,2, LIU Hong-Yan1, ZHANG Xu1, HAN Ke-Li3   

  1. 1. Department of Chemistry, Liaoning Normal University, Dalian 116029, China;
    2. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China;
    3. State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
  • Received:2004-07-08 Online:2005-07-10 Published:2005-07-10

摘要: 利用传统过渡态理论研究了苯胺和乙二醇生成吲哚反应的机理,设计了四种可能的反应通道.优化计算了反应物、产物和每个通道中可能的中间体和过渡态的几何构型,找出并确认了每个反应通道中各基元反应的可能过渡态和活化能.经分析对比给出该反应可能的主反应通道.同时初步探讨了在经过渡态TS1的基元反应中加入催化剂Ag后的反应机理.加入催化剂后,反应的活化能降低.

关键词: 苯胺, 乙二醇, 吲哚, 过渡态, DFT理论研究

Abstract: The general transition state theory was applied to study the mechanism of indole formation from aniline and glycol. First, four possible reaction paths were projected according to that the dehydration and dehydrogenation are the essence of this reaction. Then, the geometries of all reactions, immediates, impossible transition states and products were optimized, and the transition states of each basic reaction were obtained. In the same time the active energies of all basic reactions were obtained from the calculation. At last, the main reaction channel was given by analysis and comparison. Following that, the reaction mechanism was studied when the catalyst was added. The active energy decreases because of the existence of the catalyst.

Key words: Aniline, Glycol, Indole, Transition state, DFT theory study

中图分类号: 

TrendMD: