| MIVDO/3方法研究RC(X)OC(O)CH3热分解反应 |
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| 引用本文： | 洪三国,王甡.MIVDO/3方法研究RC(X)OC(O)CH3热分解反应[J].物理化学学报,1994,10(9):779-784. |
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| 作者姓名： | 洪三国 王甡 |
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| 作者单位： | Department of Chemistry,Jiangxi Normal University,Nanchang 330027 |
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| 摘 要： | 用ＭＩＮＤＯ／３方法研究了酸酐（Ｘ＝Ｏ）和硫代酸酐（Ｘ＝Ｓ）的热分解反应。结果表明，含有β－氢原子的乙酸酐和硫代乙酸酐可按三条路径分解，苯基对热分解的影响不大。
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| 关 键 词： | 热分解 酸酐和硫代酸酐 内禀反应坐标 MIVDO/3方法 |
| 收稿时间： | 1993-05-07 |
| 修稿时间： | 1993-07-01 |
Study of the Thermolysis of RC(X)OC(O)CH_3 Using MINDO/3 |
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| Hong Sanguo ,Wang Shen.Study of the Thermolysis of RC(X)OC(O)CH_3 Using MINDO/3[J].Acta Physico-Chimica Sinica,1994,10(9):779-784. |
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| Authors: | Hong Sanguo Wang Shen |
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| Institution: | Department of Chemistry,Jiangxi Normal University,Nanchang 330027 |
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| Abstract: | MINDO/3 MO method has been used to study the thermolysis of RC(X)OC(O)CH3 (X=O or S). The results obtained show that acetic anhydride and thioacetic anhydride decompose into products through three routes, and the activation energies of the routes with the lowest energy barrier are 213.966(X=O) and 178.590(X=S)kJ.mol-1, respectively; the effect of phenyl group on the thermolysis is not important. |
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| Keywords: | Thermolysis Acetic anhydride and thioacetic anhydride Intrinsic Reaction Coordinate(IRC) MINDO/3 method |
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