Carboxylic acids are ubiquitous in biochemical as well as many industrial processes. It is well known that these acids may associate with one another, forming cyclic ring structures due to hydrogen bonding. The degree of association could be a function of temperature, solvation environment, as well as the local atomic and molecular structure.To investigate the role played by these factors, we have performed first-principles calculations of fundamental acid properties that emerge when the acids are dissolved in organic solvents. For instance, acid dimerization and dissociation, which may be strongly influenced by temperature and solvation condition, are important phenomena that determine the availability of free acid molecules and their activities. These properties were studied by performing a Gibbs free energy analysis of acid compounds in organic solvents. We determine properties at elevated temperatures by applying a technique that accounts for the thermal correction induced by entropy and enthalpy changes.

Fundamental properties of carboxylic acids in organic media from first-principles

245th National Meeting (2013)

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