Parchment, Oswald G.; Hillier, Ian H.; Green, Darren V. S. published the artcile< A theoretical study of the protometric equilibrium of 6-chloro-2-hydroxypyridine in the gas phase and in solution>, Application In Synthesis of 73018-09-4, the main research area is tautomerism chlorohydroxypyridine; quantum MP4 chlorohydroxypyridine tautomerism; solvation free energy chlorohydroxypyridine tautomerism; CISD quantum chlorohydroxypyridine tautomerism; correlation energy chlorohydroxypyridine tautomerism.
The equilibrium between 6-chloro-2-hydroxypyridine and 6-chloro-2-pyridone has been studied theor. in the gas phase, in water and and in carbon tetrachloride using a combination of electronic structure calculations, including geometry optimization and electron correlation, and mol. dynamics simulations. The use of a 6-31 G** basis with correlation, correctly predicts the increased stability of the enol form upon chlorine substitution at the 6 position and, at the MP4 level, yields agreement with the gas phase energetics to within 1.5 kcal mol-1. The accuracy of the computer simulations in predicting the differential free energy of solvation of the two tautomers in water is also ca. 1.5 kcal mol-1, while for solvation in carbon tetrachloride the corresponding accuracy is ca. 0.2 kcal mol-1.
Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999) published new progress about CISD. 73018-09-4 belongs to class pyridine-derivatives, and the molecular formula is C5H4ClNO, Application In Synthesis of 73018-09-4.