George C Shields, Paul G Seybold

Computational Approaches for the Prediction of Pka Values

• Gebundenes Buch

Produktbeschreibung

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.

Produktdetails

• Verlag: CRC Press
• Seitenzahl: 175
• Erscheinungstermin: 7. Dezember 2013
• Englisch
• Abmessung: 234mm x 157mm x 15mm
• Gewicht: 386g
• ISBN-13: 9781466508781
• ISBN-10: 1466508787
• Artikelnr.: 37748891

Autorenporträt

George Shields, Ph.D., is currently a professor of chemistry and dean of the College of Arts and Sciences at Bucknell University. His research uses computational chemistry to investigate atmospheric and biological chemistry. Paul Seybold, Ph.D., has been has been a faculty member and department chair (1999-2004) in the Department of Chemistry at Wright State University in Ohio and a visiting scholar and visiting professor at a number of universities in the United States and Europe. His research interests center on chemical and biochemical applications of quantum chemistry, molecular structure-activity relationships, luminescence spectroscopy, and cellular automata models of complex systems.

Inhaltsangabe

Introduction. Absolute pKa Calculations. Relative pKa Calculations.
Quantitative Structure-Acidity Methods. Oxyacids and Related Compounds.
Nitrogen Acids. Additional Types of Acids. Acids in Nonaqueous Solvents.
Additional Factors Influencing Acidity and Basicity. Conclusions.
References.