Chemical Physics Letters, Vol.360, No.1-2, 155-160, 2002
Pure rotational spectrum of 2-pyridone center dot center dot center dot water and quantum chemical calculations on the tautomeric equilibrium 2-pyridone center dot center dot center dot water/2-hydroxypyridine center dot center dot center dot water
The free-jet millimeter-wave spectrum of the complex 2-pyridone...water has been measured. The water is strongly linked to the partner group through a double hydrogen bond. We could not observe the spectrum of 2-hydroxypyridine...water (2-hydroxypyridine is more abundant than 2-pyridone in the tautomeric mixture). This failure is explained by density functional and ab initio calculations on the relative stability of the two 1:1 complexes with water. Estimates of the dissociation energy have been obtained both from the centrifugal distortion effects and from quantum chemical calculations. (C) 2002 Elsevier Science B.V. All rights reserved.