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

Abstract

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

CLC Number:

O641

TrendMD:

SUN Ren-An, LIU Hong-Yan, ZHANG Xu, HAN Ke-Li. DFT Theoretical Study on Mechanism of Indole Formation from Aniline and Glycol[J]. Chem. J. Chinese Universities, 2005, 26(7): 1313.

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

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