Abstract
A linear relationship between pKa values and vibrational frequencies has been derived in this work for hydrogen halides based on a statistical thermodynamic ansatz and successfully tested for a set of 24 aliphatic carboxylic acids, with predicted pKa values differing from measured values by less than 0.3 pKa units. Our work opens the door to reliably predicting pKa values for families of compounds often difficult to measure and paves the way for a natural extension of the derived relationship referring to local vibrational mode theory to treat systems with more delocalized A-H stretching vibrations, such as nitroacetic acid.
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