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 of the species present has a profound effec...

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Détails bibliographiques
Cote:Libro Electrónico
Auteurs principaux: Shields, George C. (George Charles), 1959- (Auteur), Seybold, Paul G. (Auteur)
Format: Électronique eBook
Langue:Inglés
Publié: Boca Raton : CRC Press, [2014]
Collection:QSAR in environmental and health sciences ; 4.
Sujets:
Acids > Basicity.
Dissociation.
Chemistry, Physical and theoretical.
Chemistry, Physical
Acides > Basicité.
Dissociation (Chimie)
Chimie physique et théorique.
physical chemistry.
SCIENCE > Chemistry > Inorganic.
Acids > Basicity
Chemistry, Physical and theoretical
Dissociation
Accès en ligne:Texto completo
Table des matières:
  • 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.

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