Alhatem, Aamer A. published the artcile< Tautomeric equilibria of substituted 2-pyridone/2-hydroxypyridine in the gas and aqueous phases>, Safety of 6-Chloropyridin-2-ol, the main research area is pyridone hydroxypyridine tautomer substituent effects formation enthalpy free energy.
Heats of formation, entropies and Gibbs free energies for the twenty structures of substituted 2-pyridone and 2-hydroxypyridine were studied using semiempirical Austin Model (AM1) and Parametric Method 3 (PM3) calculations at the SCF level, both in the gas and liquid phases, with full geometry optimization. It was revealed from the study that 2-hydroxypyridine is predominant in gas phase, while 2-pyridone in the liquid phase which agrees with the exptl. and theor. predictions. All substituents such as F, Cl, OH, CH3, NH2, NO2, CHO, CN, CF3 stabilize the 2-pyridone in the gas and liquid phases except F, Cl and NH2 in PM3 calculations in the gas phase. The substituents stabilization is more effective in liquid phase. This was also confirmed by thermodn. calculations and isodesmic reactions.
Chemical Science International Journal published new progress about Entropy. 73018-09-4 belongs to class pyridine-derivatives, and the molecular formula is C5H4ClNO, Safety of 6-Chloropyridin-2-ol.