Abstract
In this study, pKa values of penicillamine and captopril were determined in aqueous solution. These studies have explored different systems, and different aspects of the computational methods used to estimate pK a. It was found that the calculation of the relative values of pK a for acids of moderate strength is possible by using simple ab initio or density functional theory (DFT) methods. Basis set at B3LYP/6-31+G(d) level of theory was used for calculation. Tomasi's method was used to analyze the formation of intermolecular hydrogen bonds (IHB) between the existent species and water molecules. Excellent agreement was obtained between the calculated and experimentally determined values.
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