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
Citation: Li Yong-Hong, Hong San-Guo, Feng Wen-Lin, Lei Ming. Mechanism for lsomerization of 3-hydroxy-2-pyridine lmine[J]. Acta Physico-Chimica Sinica, 2000, 16(11): 992-996. doi: 10.3866/PKU.WHXB20001107
Citation: Li Yong-Hong, Hong San-Guo, Feng Wen-Lin, Lei Ming. Mechanism for lsomerization of 3-hydroxy-2-pyridine lmine[J]. Acta Physico-Chimica Sinica, 2000, 16(11): 992-996. doi: 10.3866/PKU.WHXB20001107
3-羟基-2-吡啶亚胺异构反应的机理
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。
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关键词:
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3-羟基-2-吡啶亚胺
- / 异构反应
- / 从头计算
- / 过渡态
English
Mechanism for lsomerization of 3-hydroxy-2-pyridine lmine
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.
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