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| 3-羟基-2-吡啶亚胺异构反应的机理 | |
| 引用本文： | 李永红,洪三国,冯文林,雷鸣. 3-羟基-2-吡啶亚胺异构反应的机理[J]. 物理化学学报, 2000, 16(11): 992-996. DOI: 10.3866/PKU.WHXB20001107 |
| 作者姓名： | 李永红 洪三国 冯文林 雷鸣 |
| 作者单位： | Department of Chemistry,Jiangxi Normal University,Nanchang 330027,Department of Applied Chemistry,Beijing Chemical Engineeing University,Beijing 100029 |
| 摘 要： | 在RHF-6-31G,MP2/6-31G和MP2/6-31G水平上，对3-羟基-2-吡啶亚胺的气相、水分子作为催化剂的异构化反应进行了研究，结果表明，气象异构难于进行，水分子作为催化剂参与反应过程是目标反应所循的反应路径。 |
| 关 键 词： | 3-羟基-2-吡啶亚胺 异构反应 从头计算 过渡态 |
| 收稿时间： | 2000-03-28 |
| 修稿时间： | 2000-05-25 |
Mechanism for Isomerization of 3-hydroxy-2-pyridine Imine |
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| Li Yonghong,Hong Sanguo,Feng Wenlin,Lei Ming. Mechanism for Isomerization of 3-hydroxy-2-pyridine Imine[J]. Acta Physico-Chimica Sinica, 2000, 16(11): 992-996. DOI: 10.3866/PKU.WHXB20001107 | |
| Authors: | Li Yonghong Hong Sanguo Feng Wenlin Lei Ming |
| Affiliation: | Department of Chemistry,Jiangxi Normal University,Nanchang 330027|Department of Applied Chemistry,Beijing Chemical Engineeing University,Beijing 100029 |
| Abstract: | Ab initio calculations with RHF/6-31G,MP2/6-31G and MP2/6-31G have been applied to study the isomerization of 3-hydroxy-2-pyridine imine.The results obtained show that this isomerization proceeds via a four-center cyclic transition state(TS1) in the gas-phase,and via a six-center cyclic transition state (TS2) in water.The activation energy of the equation(2)through a six-center cyclic transtition state TS2 is the lowest(37.7kJ mol-1/RHF/6-31G(adjusted by Ev=0),27.0kJ mol-1/MP2/6-31G(adjusted by Ev=0)and 58.6kJ mol-1/MP2/6-31G),3-hydroxy-2-pyridine imine may have potential anticancer activity. |
| Keywords: | 3-hydroxy-2-pyridine imine Isomerization reaction Ab initio calculation Transition state |
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