| Abstract: | Solvation of both tautomeric forms of 2-oxopyrimidine by carbon tetrachloride has been investigated using the Monte Carlo method for a cluster consisting of 50 molecules at T=300 K. The results indicate that, in oposition to hydration, this solvation shifts the tautomeric equilibrium a little towards the lactim form, in agreement with experiment. The structure of the solvation shell in both tautomers closely resembles that of the pure solvent. Local minima of the interaction energy between n = 1, 2, 3, 4, 6 and 8 CCl4 molecules and 2-oxopyrimidine have been examined. The results shed some light on the nature of the poor solubility of purines and pyrimidines in carbon tetrachloride. |
