Please wait a minute...
Acta Phys. -Chim. Sin.  1992, Vol. 8 Issue (05): 654-658    DOI: 10.3866/PKU.WHXB19920515
Note     
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
Download:   PDF(845KB) Export: BibTeX | EndNote (RIS)      

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 wordsVinyl alcohol      Ethynol      Tautomeric reaction      Ab initio      AM1 method     
Received: 10 May 1991      Published: 15 October 1992
Corresponding Authors: Feng Wen-Lin   
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.

URL:

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

[1] CHENG Hai-Long, XU Jing-Mei, WANG Zhe, REN Chun-Li, BAI Hong-Wei, ZHAO Cheng-Ji, ZHANG Hui-Xuan. Sulfonated Poly(aryl ether ketone) on Side Chain/Sulfonated Poly(vinyl alcohol) Composite Proton Exchange Membrane for Direct Methanol Fuel Cells[J]. Acta Phys. -Chim. Sin., 2013, 29(07): 1515-1523.
[2] GUO Xiao-Nan, DU Rui, ZHAO Yan-Ying, PEI Ke-Mei, WANG Hui-Gang, ZHENG Xu-Ming. Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in B-Band Absorptions[J]. Acta Phys. -Chim. Sin., 2012, 28(07): 1570-1578.
[3] FU Jing, QIAO Jin-Li, MA Jian-Xin. Highly Stable Solid Alkaline ElectrolyteMembranes fromPoly(vinyl alcohol)/Poly(vinyl pyrrolidone) Based on Chemical Cross-Linking[J]. Acta Phys. -Chim. Sin., 2010, 26(11): 2975-2981.
[4] FU Jing, LIN Rui, LüHong, WANG Xiao-Lei, MA Jian-Xin, QIAO Jin-Li. Preparation and Properties of Poly(vinyl alcohol)/Poly(vinyl pyrrolidone) Composites for Solid Alkaline Electrolyte Membranes[J]. Acta Phys. -Chim. Sin., 2010, 26(10): 2653-2658.
[5] WANG Shi-Wei, GAO Bao-Jiao, GAO Xue-Chao, WANG Ling. Phase Transfer Catalytic Activity of Immobilized Dibenzo-18-Crown-6 for Butyl Benzoate Synthesis[J]. Acta Phys. -Chim. Sin., 2010, 26(04): 927-932.
[6] WANG Yan-Hong; MA Xiu-Ling; CHEN Ri-Yao; ZHENG Xi; CHEN Zhen. Electro-oxidized Preparation of 3-Methyl-2-formyl-amino Pyridine by Bipolar Membrane[J]. Acta Phys. -Chim. Sin., 2008, 24(06): 1041-1046.
[7] ZHAO Li-jiao; ZHONG Ru-gang; SHE Yuan-bin; DAI Qian-huan. Ab initio Study on the Reactivity of Non-α-metabolites of Alkylnitrosamines[J]. Acta Phys. -Chim. Sin., 2005, 21(08): 883-887.
[8] SONG Yan; CHEN Hong-shan; ZHANG Cai-rong; WANG Guang-hou. Structures and Bonding Properties of (BN)n (n ≤ 12) Clusters[J]. Acta Phys. -Chim. Sin., 2005, 21(07): 735-739.
[9] Huang Xiang-Ping;Lü Hai-Feng;Huang Xin-Tang. A Simple Chemical Method of Opening and Decorating Carbon Nanotubes by Polyvinyl Alcohol[J]. Acta Phys. -Chim. Sin., 2004, 20(10): 1242-1244.
[10] Mi Jun;Feng Wen-Lin;Li Hui-Ying;Liu Kun-Hui;Pu Min. Mechanism of the Reaction H+CH2CO:G2 Calculation[J]. Acta Phys. -Chim. Sin., 2004, 20(05): 483-487.
[11] Li Lai-Cai;Qian Yi-Ming;Zhu Yuan-Qiang;Tian An-Min. Theoretical Study on the Reaction Mechanism of the CH3 Radical with HNCO[J]. Acta Phys. -Chim. Sin., 2004, 20(03): 228-232.
[12] Zhang Hua-Bei;Dai Mei;Liu Chun-Ping. QSAR Studies of Novel Pyridylamine Ligands for the Nicotinic Acetylcholine Receptor[J]. Acta Phys. -Chim. Sin., 2003, 19(09): 871-874.
[13] Li Wei;Qu Jun-Yan;Zhao Xin-Sheng. Ab initio Investigation on the Potential Energy Surface of [He3H][J]. Acta Phys. -Chim. Sin., 2003, 19(08): 751-756.
[14] Li Lai-Cai;Tian An-Min. Quantum Study on the Reaction Mechanism of CH3(2A′) Radicals with Ozone Reaction[J]. Acta Phys. -Chim. Sin., 2003, 19(07): 626-629.
[15] Zhang Song;Zhu Rong-Shu;Wang Yan-Mei;Zhang Bing. A Theoretical Calculation of the Vibrational Spectra of p-xylene and Its Cation[J]. Acta Phys. -Chim. Sin., 2003, 19(06): 553-556.