THEORETICAL EVALUATION OF THE pKa VALUES OF 5-SUBSTITUED URACIL DERIVATIVES
Keywords:numerical basis sets, Gaussian basis sets, pKa values, solvation energies, uracil.
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.
How to Cite
Vietnam Journal of Sciences and Technology (VJST) is an open access and peer-reviewed journal. All academic publications could be made free to read and downloaded for everyone. In addition, Articles are published under term of the Creative Commons Attribution-ShareAlike 4.0 International (CC BY-SA) Licence which permits use, distribution and reproduction in any medium, provided the original work is properly cited & ShareAlike terms followed.
Copyright on any research article published in VJST is retained by the respective author(s), without restrictions. Authors grant VAST Journals System (VJS) a license to publish the article and identify itself as the original publisher. Upon author(s) by giving permission to VJS either via VJS journal portal or other channel to publish their research work in VJS agrees to all the terms and conditions of https://creativecommons.org/licenses/by-sa/4.0/ License and terms & condition set by VJS.
Authors have the responsibility of to secure all necessary copyright permissions for the use of 3rd-party materials in their manuscript.