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Computational approaches for the prediction of pKa values / George C. Shields, Paul G. Seybold.

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Author/Creator:
Shields, George C. (George Charles), 1959- author.
Language:
English.
Publication date:
2014
Copyright date:
2014
Publication:
Boca Raton : CRC Press, [2014]
Copyright notice:
♭2014
Format:
  • Book
  • 1 online resource : text file, PDF
Bibliography:
Includes bibliographical references and index.
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.
Note:
Also available in print format.
Contributor:
Seybold, Paul G., author.
Available in another form:
Print version: 9781466508781 (hardback)
Series:
QSAR in environmental and health sciences ; 4.
Subjects:
ISBN:
9781466508804
1466508809

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