物理化学学报 >> 1992, Vol. 8 >> Issue (05): 654 -658 .doi: 10.3866/PKU.WHXB19920515

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乙醛-乙烯醇、乙烯酮-乙炔醇异构化研究

马思渝; 冯文林   

  1. 北京师范大学化学系,北京 100875
  • 收稿日期:1991-05-10 修回日期:1991-09-30 发布日期:1992-10-15
  • 通讯作者: 冯文林

Theoretical Study on the Tautomeric Reaction of Acetaldehyde Into Vinyl Alcohol and Ketene Into Ethynol

Ma Si-Yu; Feng Wen-Lin   

  1. Department of Chemistry, Beijing Normal University, Beijing 100875
  • Received:1991-05-10 Revised:1991-09-30 Published:1992-10-15
  • Contact: Feng Wen-Lin

关键词: 乙烯醇, 乙炔醇, 异构化反应, 从头计算, AM1方法

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