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THEORETICAL EVALUATION OF THE pKa VALUES OF 5-SUBSTITUED URACIL DERIVATIVES
Vietnam Journal of Science and Technology
Density functional theory (DFT) calculations using numerical basis sets were employed to predict the solvation energies, Gibbs free energies and pKa values of a series of 5-substituted uracil derivatives. Obtained results show that solvation energies are not significantly different between DFT methods using the numerical (DNP) and Gaussian basis set (aug-cc-pVTZ). It is noteworthy that the independent and suitable solvation energy of proton of -258.6 kcal/mol has been proposed for thedoi:10.15625/2525-2518/55/6a/12365 fatcat:fgu4pxxz4zffbkmrgwh45tfcai