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Computational Approaches for the Prediction of pKa Values

Computational Approaches for the Prediction of pKa Values

George C. Shields / Paul G. Seybold

149,33 €
IVA incluido
Disponible
Editorial:
Taylor & Francis Ltd
Año de edición:
2017
Materia
Química
ISBN:
9781138199910
149,33 €
IVA incluido
Disponible

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Sobre IBD

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 developed to estimate acidity from a compound’s molecular structure. It presents techniques for both general and specific applications.

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Otros libros del autor

  • Computational Approaches for the Prediction of pKa Values
    George C. Shields / Paul G. Seybold
    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 active chemical agent. In many case...