物理化学学报 >> 2000, Vol. 16 >> Issue (11): 992-996.doi: 10.3866/PKU.WHXB20001107

研究论文 上一篇    下一篇

3-羟基-2-吡啶亚胺异构反应的机理

李永红, 洪三国, 冯文林, 雷鸣   

  1. 江西师范大学化学系 南昌 330027|北京化工大学应用化学系 北京 100029
  • 收稿日期:2000-03-28 修回日期:2000-05-25 发布日期:2000-11-15
  • 通讯作者: 洪三国

Mechanism for lsomerization of 3-hydroxy-2-pyridine lmine

Li Yong-Hong, Hong San-Guo, Feng Wen-Lin, Lei Ming   

  1. Department of Chemistry,Jiangxi Normal University,Nanchang 330027|Department of Applied Chemistry,Beijing Chemical Engineeing University,Beijing 100029
  • Received:2000-03-28 Revised:2000-05-25 Published:2000-11-15
  • Contact: Li Yong-Hong

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

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.

Key words: 3-hydroxy-2-pyridine imine, Isomerization reaction, Ab initio calculation, Transition state