Ab Initio Calculations of Absolute pKaValues in Aqueous Solution I. Carboxylic Acids
The Journal of Physical Chemistry A1999Vol. 103(50), pp. 11194–11199
Citations Over TimeTop 10% of 1999 papers
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).
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