Computational Approaches for the Prediction of Pka Values

"The book describes how one can calculate the acidities and basicities of chemicals (pKa is the dissociation constant). Many drugs, industrial chemicals, biochemicals and pollutants dissociate to form new species under different conditions. The nature ofthe species present has a profound effect on how the species act, and it is important to be able to estimate which species will be present under different conditions. No other book summarizes how one can estimate the natures of the species present using modern theoretical methods. This book fills that need"--

List of contents

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.

About the author

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.

Product details

• Authors: Paul G. Seybold, Paul G. (Virginia Commonwealth University) Seybold, Paul G. (Wright State University Seybold, Seybold Paul G., George C. Shields, George C. (Bucknell University Shields, George C. Seybold Shields, George C./ Seybold Shields, Shields George C.
• Publisher: Taylor & Francis Ltd.
• Languages: English
• Product format: Hardback
• Released: 07.12.2013
• EAN: 9781466508781
• ISBN: 978-1-4665-0878-1
• No. of pages: 175
• Series: QSAR in Environmental and Health Sciences; QSAR in Environmental and Health Sciences
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > General, dictionaries; ORGANIC CHEMISTRY, SCIENCE / Chemistry / General, SCIENCE / Chemistry / Organic, SCIENCE / Chemistry / Physical & Theoretical, Physical Chemistry