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

"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 effec...

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Bibliographic Details
Main Authors: Shields, George C. (George Charles), 1959- (Author), Seybold, Paul G. (Author)
Format: eBook
Published: Boca Raton : CRC Press, [2014]
Series:QSAR in environmental and health sciences ; 4.
Online Access:Click for online access
Table of 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.