Computational Approaches for the Prediction of pKa Values

The pK_a of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound—positive ion, negative ion, or neutral species—will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other active chemical agent. In many cases it is desirable to predict pK_a values prior to synthesizing a compound, and enough is now known about the salient...