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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Published in | Journal of molecular structure. Theochem Vol. 530; no. 3; pp. 321 - 325 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
02.10.2000
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Subjects | |
Online Access | Get full text |
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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. |
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ISSN: | 0166-1280 1872-7999 |
DOI: | 10.1016/S0166-1280(00)00345-6 |