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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1992,Vol.8>> Issue(05)>> 654-658     doi: 10.3866/PKU.WHXB19920515         中文摘要
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Theoretical Study on the Tautomeric Reaction of Acetaldehyde Into Vinyl Alcohol and Ketene Into Ethynol
Ma Si-Yu; Feng Wen-Lin
Department of Chemistry, Beijing Normal University, Beijing 100875
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The tautomeric mechanism of acetaldehyde into vinyl alcohol and ketene into ethynol have been investigated theoretically by ab initio MO method and AM_1 MO method respectively. The geometry of various critical points in reaction pathways had been optimized on the corresponding potential energy surfaces. The reaction heat and the rate constant of the two reactions were also calculated. The results show that the stability of vinyl alcohol is higher than ethynol while the reaction rate of acetalde-hyde into vinyl alcohol is lower than that of ketene into ethynol.

Keywords: Vinyl alcohol   Ethynol   Tautomeric reaction   Ab initio   AM1 method  
Received: 1991-05-10 Accepted: 1991-09-30 Publication Date (Web): 1992-10-15
Corresponding Authors: Feng Wen-Lin Email:


Cite this article: Ma Si-Yu; Feng Wen-Lin. Theoretical Study on the Tautomeric Reaction of Acetaldehyde Into Vinyl Alcohol and Ketene Into Ethynol[J]. Acta Phys. -Chim. Sin., 1992,8 (05): 654-658.    doi: 10.3866/PKU.WHXB19920515
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