Ab initio calculations in a 3–21G basis, including a full geometry optimization in Cs symmetry, have been carried out for 2-,3-, and 4-hydroxypyridine and 2-, 3-, and 4-pyridone; values of ΔH° for the teutomeric equilibria, and the relative stabilities of the isomeric hydroxypyridines, are predicted to within 10kJ mol–1.
M. J. Scanlan, I. H. Hillier and R. H. Davies, J. Chem. Soc., Chem. Commun., 1982, 685 DOI: 10.1039/C39820000685
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