Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (11): 992-996.doi: 10.3866/PKU.WHXB20001107

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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


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