Computational Approaches for the Prediction of pKa Values
Shields, George C. / Seybold, Paul G. The acidity or basicity of a compound under various conditions is a crucial property for the action and detection of the compound as a drug, pollutant, or other active chemical agent. Thus, the ability to predict pKa values using theoretical methods is extremely useful. This book describes the insights that have been gained on the intrinsic and extrinsic features that influence a molecule¿s acidity and examines the computational methods develo...