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• W2023139079 endingPage "11199" @default.
• W2023139079 startingPage "11194" @default.
• W2023139079 abstract "A thermodynamical cycle is proposed to calculate absolute pKa values for a Brönsted acid in aqueous solution. The solvent (water) was represented by a dielectric using the polarizable continuum model (PCM), and the absolute pKa values of some aliphatic carboxylic acids were computed. The results indicate that the proposed methodology seems to be capable of predicting reasonably good absolute pKa values, although in some cases appreciable deviations are observed, which can be related to neglecting the molecular motion contributions (ΔGMm) to the solvation energy (ΔGsolv)." @default.
• W2023139079 created "2016-06-24" @default.
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• W2023139079 date "1999-11-19" @default.
• W2023139079 modified "2023-09-25" @default.
• W2023139079 title "Ab Initio Calculations of Absolute p<i>K</i>_aValues in Aqueous Solution I. Carboxylic Acids" @default.
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• W2023139079 doi "https://doi.org/10.1021/jp9836473" @default.
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