THEORETICAL EVALUATION OF THE pKa VALUES OF 5-SUBSTITUED URACIL DERIVATIVES

Pham Le Nhan, Nguyen Tien Trung

Abstract


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 the evaluation of pKa values in conjunction with the numerical basis set. In addition, the calculated pKa values suggest that the anti-conformation of 5-formyluracil is the most stable form in the aqueous solution.

 


Keywords


numerical basis sets, Gaussian basis sets, pKa values, solvation energies, uracil.

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DOI: https://doi.org/10.15625/2525-2518/55/6A/12365 Display counter: Abstract : 135 views. PDF : 89 views.

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Published by Vietnam Academy of Science and Technology