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On the mechanism of proton transfer in the 2-hydroxypyridine α 2-pyridone tautomeric equilibrium

1984; Elsevier BV; Volume: 107; Issue: 3 Linguagem: Inglês

10.1016/0009-2614(84)85138-6

1873-4448

Martin J. Scanlan, Ian H. Hillier,

Crystallography and molecular interactions

The saddle point for the proton transfer involved in the equilibrium 2-hydroxypyridine α 2-pyridone has been calculated in a 3-21G basis to be 206 kJ mol−1 above the lactim form, for a unimolecular mechanism. This barrier is estimated to be reduced to 46 kJ mol−1 in the self-associated dimer.