Computational Approaches for the Prediction of pKa Values

Download or read book Computational Approaches for the Prediction of pKa Values written by George C. Shields and published by CRC Press. This book was released on 2013-12-07 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: The pKa 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 activ