苯胺和乙二醇生成吲哚反应机理的DFT理论研究  

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

作　　者：孙仁安[1] 刘红艳[1] 张旭[1] 韩克利[2] 

机构地区：[1]辽宁师范大学化学系 [2]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

出　　处：《高等学校化学学报》2005年第7期1313-1316,M007,共5页Chemical Journal of Chinese Universities

基　　金：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.

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.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.

关 键 词：苯胺 乙二醇 吲哚 过渡态 DFT理论研究 

分 类 号：O641[理学—物理化学]