Computational Approaches for the Prediction of pKa Values

Computational Approaches for the Prediction of pKa Values

Forfatter: George C. Shields, Paul G. Seybold
Forlag: CRC Press
Utgave: 1
Utgivelsesår: 2013
ISBN: 9780367846527

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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

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