Ab initio method study on the isomerization of 3-amino-2-pyridone

Ab initio caculations with RHF/6-31G and MP2/6-31G have been used to study the isomerization of 3-amino-2-pyridone in gas-phase and in water. The results obtained show that 3-amino-2-pyridone is isomerized into 3-amino-2-hydroxy pyridine via a four-center cyclic transition state in the gas-phase, an...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2000-10, Vol.530 (3), p.321-325
Main Authors: Hong, San-Guo, Li, Yong-Hong, Feng, Wen-Lin
Format: Article
Language:English
Subjects:
3-Amino-2-pyridone
Ab initio calculation
Isomerization
Transition state
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Summary:Ab initio caculations with RHF/6-31G and MP2/6-31G have been used to study the isomerization of 3-amino-2-pyridone in gas-phase and in water. The results obtained show that 3-amino-2-pyridone is isomerized into 3-amino-2-hydroxy pyridine via a four-center cyclic transition state in the gas-phase, and via a six-center cyclic transition state in water. The activation energies of this reaction are 226.3336(RHF/6-31G) and 171.2269(MP2/6-31G) in gas-phase, and 81.6398(RHF/6-31G) and 59.8668(MP2/6-31G) kJ mol −1 under the condition of a single water molecule as the catalyst, respectively.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(00)00345-6