Computational Approaches for the Prediction of pKa Values
Published on 7. December 2013
175 pages
978-1-040-21887-7 (ISBN)
Description
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
More details
Series
Language
English
Place of publication
London
United Kingdom
Publishing group
Taylor & Francis Ltd
Target group
College/higher education
File size
1,73 MB
ISBN-13
978-1-040-21887-7 (9781040218877)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Classification
Other editions
Additional editions
George C. Shields | Paul G. Seybold
Computational Approaches for the Prediction of pKa Values
Book
10/2017
1st Edition
CRC Press
€116.50
Shipment within 10-20 days
George C. Shields | Paul G. Seybold
Computational Approaches for the Prediction of pKa Values
Book
12/2013
1st Edition
CRC Press
€271.80
Shipment within 15-20 days
Persons
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.
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.
Content
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.
