| Ab initio studies on the pyrolysis mechanism of 2-haloacetic acids in the gas phase |
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| 引用本文： | CHEN,Li-Tao CHEN,Guang-Ju FU,Xiao-YuanChemistry Department,Beijing Normal University,Beijing 100875,China. Ab initio studies on the pyrolysis mechanism of 2-haloacetic acids in the gas phase[J]. 中国化学, 1995, 13(1): 10-18. DOI: 10.1002/cjoc.19950130103 |
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| 作者姓名： | CHEN Li-Tao CHEN Guang-Ju FU Xiao-YuanChemistry Department Beijing Normal University Beijing 100875 China |
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| 作者单位： | CHEN，Li-Tao CHEN，Guang-Ju FU，Xiao-YuanChemistry Department，Beijing Normal University，Beijing 100875，China |
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| 基金项目： | supported by Foundation of the State Education Commission of China and the National Natural Science Foundation of China. |
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| 摘 要： | The dehydrohalogenation mechanism of 2-haloacetic acids (XCH2CO2H, X=F, Cl and Br) has been studied theoretically by HF/3-21G and AM1 methods. The results indicate that these reactions are most probably proceeded in terms of a polar five-membered cyclic transition state in the gas phase. Their microscopic processes are beleived to be a stepwise reaction and the rate-determining step is the first one. By comparing the energy barriers of different 2-haloacetic acids, it can be realized that 2-fluoroacetic acid is easier to react than 2-chloroacetic and 2-bromoacetic acids.
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Ab initio studies on the pyrolysis mechanism of 2-haloacetic acids in the gas phase |
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| CHEN,Li-Tao CHEN,Guang-Ju FU,Xiao-YuanChemistry Department,Beijing Normal University,Beijing ,China. Ab initio studies on the pyrolysis mechanism of 2-haloacetic acids in the gas phase[J]. Chinese Journal of Chemistry, 1995, 13(1): 10-18. DOI: 10.1002/cjoc.19950130103 |
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| Authors: | CHEN Li-Tao CHEN Guang-Ju FU Xiao-YuanChemistry Department Beijing Normal University Beijing China |
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| Affiliation: | CHEN,Li-Tao CHEN,Guang-Ju FU,Xiao-YuanChemistry Department,Beijing Normal University,Beijing 100875,China |
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| Abstract: | The dehydrohalogenation mechanism of 2-haloacetic acids (XCH2CO2H, X=F, Cl and Br) has been studied theoretically by HF/3-21G and AM1 methods. The results indicate that these reactions are most probably proceeded in terms of a polar five-membered cyclic transition state in the gas phase. Their microscopic processes are beleived to be a stepwise reaction and the rate-determining step is the first one. By comparing the energy barriers of different 2-haloacetic acids, it can be realized that 2-fluoroacetic acid is easier to react than 2-chloroacetic and 2-bromoacetic acids. |
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| Keywords: | 2-Haloacetic acid pyrolysis reaction mechanism transition state. |
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