| 乙醛-乙烯醇、乙烯酮-乙炔醇异构化研究 |
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| 引用本文： | 马思渝,冯文林. 乙醛-乙烯醇、乙烯酮-乙炔醇异构化研究[J]. 物理化学学报, 1992, 8(5): 654-658. DOI: 10.3866/PKU.WHXB19920515 |
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| 作者姓名： | 马思渝 冯文林 |
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| 作者单位： | Department of Chemistry, Beijing Normal University, Beijing 100875 |
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| 摘 要： | 1989年,Kresge等人发现溶液中苯炔醇的酸性比苯烯醇高7pK_α,这引起理论和实验化学家的兴趣.Smith等人曾对一对典型炔醇(CHCOH)和烯醇(CH_2CHOH)的生成反应的热效应进行理论研究,本文进一步从理论上研究了这一对反应(反应(1)、(2))的反应机理。
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| 关 键 词： | 乙烯醇 乙炔醇 异构化反应 从头计算 AM1方法 |
| 收稿时间： | 1991-05-10 |
| 修稿时间： | 1991-09-30 |
THEORETICAL STUDY ON THE TAUTOMERIC REACTION OF ACETALDEHYDE INTO VINYL ALCOHOL AND KETENE INTO ETHYNOL |
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| Ma Siyu,Feng Wenlin. THEORETICAL STUDY ON THE TAUTOMERIC REACTION OF ACETALDEHYDE INTO VINYL ALCOHOL AND KETENE INTO ETHYNOL[J]. Acta Physico-Chimica Sinica, 1992, 8(5): 654-658. DOI: 10.3866/PKU.WHXB19920515 |
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| Authors: | Ma Siyu Feng Wenlin |
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| Affiliation: | Department of Chemistry, Beijing Normal University, Beijing 100875 |
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| Abstract: | The tautomeric mechanism of acetaldehyde into vinyl alcohol and ketene intoethynol have been investigated theoretically by ab initio MO method and AM_1 MOmethod respectively. The geometry of various critical points in reaction pathways hadbeen optimized on the corresponding potential energy surfaces. The reaction heat andthe rate constant of the two reactions were also calculated. The results show that thestability 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. |
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| Keywords: | Vinyl alcohol Ethynol Tautomeric reaction Ab initio AM1 method |
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