| 3—羟基—2—吡啶硫酮异构化反应的理论研究 |
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| 引用本文： | 李永红 许匡宇. 3—羟基—2—吡啶硫酮异构化反应的理论研究[J]. 江西师范大学学报(自然科学版), 1999, 23(2): 99-102,137 |
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| 作者姓名： | 李永红 许匡宇 |
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| 作者单位： | [1]江西师范大学化学系 [2]江西纺织工业职工大学 |
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| 摘 要： | 用ＡＭ１方法研究３－羟基－２－吡啶硫酮气相和水参与异构化反应，给出了气相和水参与异构化反应的活化能。
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| 关 键 词： | AM1方法 羟基吡啶硫酮 异构化反应 抗癌药 |
Theortical Study on the Isomerization of 3 hydrox 2 pyridthione |
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| LI Yong hong ,XU Kuang yu. Theortical Study on the Isomerization of 3 hydrox 2 pyridthione[J]. Journal of Jiangxi Normal University (Natural Sciences Edition), 1999, 23(2): 99-102,137 |
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| Authors: | LI Yong hong XU Kuang yu |
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| Affiliation: | LI Yong hong 1,XU Kuang yu 2 |
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| Abstract: | AM1 method has been applied to study the isomerization of 3 hydrox 2 pyridthione.The restults obtained show that the reactant is isomerized into itself isomer via a four center cyclic transition state(TS) in the gas phase ,and via a four or six center cyclic transition state in water.The activation energy of the reaction pathway through a six center cyclic TS3 is lowest(99.956 kJ/mol). |
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| Keywords: | 3 hydrox 2 pyridthione isomerization transition state IRC pathway AM1 method |
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