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

By: Contributor(s): Material type: TextSeries: QSAR in environmental and health sciences ; 4.Publisher: Boca Raton : CRC Press, [2014]Copyright date: �2014Description: 1 online resource : text file, PDFContent type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9781466508804 (ebook : PDF)
Subject(s): Genre/Form: Additional physical formats: Print version:: No titleOnline resources: Available additional physical forms:
  • Also available in print format.
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.
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Includes bibliographical references and index.

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.

"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.

Also available in print format.

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