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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 shu

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

1.
Department of Chemistry,Jiangxi Normal University,Nanchang 330027

Received Date: 28 March 2000
Available Online: 15 November 2000

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.
- 3-hydroxy-2-pyridine imine,
- Isomerization reaction,
- Ab initio calculation,
- Transition state
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