苯胺和乙二醇生成吲哚反应机理的DFT理论研究

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.

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

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.