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• W2072810106 abstract "The proton-transfer mechanism in the isolated, mono, dehydrated forms and dimers of 2-pyridone and the effect of hydration or self-assistance on the transition state structures corresponding to proton transfer from the keto form to the enol form have been investigated using B3LYP and BH-LYP hybrid density functional methods at the 6-311++G (2d, 2p) basis set level. The barrier heights for both H2O-assisted and self-assisted reactions are significantly lower than that of the bare tautomerization reaction from 2-pyridone to 2-hydroxypyridine, implying the importance of the superior catalytic effect of H2O and (H2O)2 and the important role of 2-pyridone itself for the intramolecular proton transfer. Long-range solvent effects have also been taken into account by using the continuum model (Onsager model and polarizable continuum model (PCM)) of water. The tautomerization energies and the potential energy barriers are increased both for the water-assisted and for the self-assisted reaction because of the bulk solvent, which imply that the tautomerization of PY becomes less favorable in the polar solvent." @default.
• W2072810106 created "2016-06-24" @default.
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• W2072810106 date "2005-02-01" @default.
• W2072810106 modified "2023-10-18" @default.
• W2072810106 title "Density Functional Study on the Reaction Mechanism of Proton Transfer in 2-Pyridone: Effect of Hydration and Self-Association" @default.
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• W2072810106 doi "https://doi.org/10.1021/jp0453764" @default.
• W2072810106 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16833466" @default.
• W2072810106 hasPublicationYear "2005" @default.
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