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Acta Phys. -Chim. Sin.  1992, Vol. 8 Issue (05): 654-658    DOI: 10.3866/PKU.WHXB19920515
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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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Abstract  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.

Key words： Vinyl alcohol      Ethynol      Tautomeric reaction      Ab initio      AM1 method     
Received: 10 May 1991      Published: 15 October 1992
Corresponding Authors: Feng Wen-Lin   
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Cite this article:

Ma Si-Yu; Feng Wen-Lin. Theoretical Study on the Tautomeric Reaction of Acetaldehyde Into Vinyl Alcohol and Ketene Into Ethynol. Acta Phys. -Chim. Sin., 1992, 8(05): 654-658.

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http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB19920515     OR     http://www.whxb.pku.edu.cn/Y1992/V8/I05/654

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