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- W4382583856 abstract "In this article, we couple hartree fock theory (HF) with three Polarisable Continuom Models (PCM) to calculate the aqueous and nonaqueos pKa of two sulfonicacids, aminomethanesulfonic (1) and Taurine or 2-aminoethanesulfonic acid (2). No empirical correction terms were employed in the calculations except for the free energy of solvation of the acids (H+) adjusted to give the best match with experimental data. The calculated studies show, for aminomethansulfonic acid the use of solution-phase optimized geometries gives pKa values in excellent agreement with experimental measurements. Conversely, calculations for this acid which have been based on gas-phase geometries lead to a mean absolute error <0.01 pKa in water solvent and <0.55 pKa in DMSO solvent compared to experimental measurements. We found that the computational methods for some acids such as Taurine, did not comply with experimental values." @default.
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- W4382583856 date "2011-10-01" @default.
- W4382583856 modified "2023-09-27" @default.
- W4382583856 title "Predictions of Solvent Effects on Ionization Constants of Two Sulfonic Acids" @default.
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- W4382583856 doi "https://doi.org/10.1016/s1452-3981(23)18386-6" @default.
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