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Book Cover
E-book
Author Shields, George C. (George Charles), 1959- author.

Title Computational approaches for the prediction of pKa values / George C. Shields, Paul G. Seybold
Published Boca Raton : CRC Press, [2014]
©2014

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Description 1 online resource : text file, PDF
Series QSAR in environmental and health sciences ; 4
QSAR in environmental and health sciences ; 4.
Contents Chapter 1. Introduction -- chapter 2. Absolute pKa calculations -- chapter 3. Relative pKa calculations -- chapter 4. Quantitative structure-acidity methods -- chapter 5. Oxyacids and related compounds -- chapter 6. Nitrogen acids -- chapter 7. Additional types of acids -- chapter 8. Acidities in nonaqueous solvents -- chapter 9. Additional factors influencing acidity and basicity -- chapter 10. Conclusions
Summary "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 of the 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"-- Provided by publisher
Bibliography Includes bibliographical references and index
Subject Acids -- Basicity.
Dissociation.
Chemistry, Physical and theoretical.
Chemistry, Physical
physical chemistry.
SCIENCE -- Chemistry -- Inorganic.
Acids -- Basicity
Chemistry, Physical and theoretical
Dissociation
Form Electronic book
Author Seybold, Paul G., author
ISBN 9781466508804
1466508809