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



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Autore: Shields George C (George Charles), <1959, > Visualizza persona
Titolo: Computational approaches for the prediction of pKa values / / George C. Shields, Paul G. Seybold Visualizza cluster
Pubblicazione: Boca Raton : , : CRC Press, , [2014]
©2014
Descrizione fisica: 1 online resource (164 p.)
Disciplina: 546/.24
Soggetto topico: Acids - Basicity
Dissociation
Chemistry, Physical and theoretical
Classificazione: SCI013040SCI013050
Persona (resp. second.): SeyboldPaul G.
Note generali: Description based upon print version of record.
Nota di bibliografia: Includes bibliographical references.
Nota di contenuto: Front Cover; Contents; Series Introduction; Foreword; Acknowledgments; About the Authors; Preface; 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; References; Back Cover
Sommario/riassunto: 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--
Titolo autorizzato: Computational approaches for the prediction of pKa values  Visualizza cluster
ISBN: 0-429-18523-5
1-4665-0878-7
Formato: Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione: Inglese
Record Nr.: 9910787570503321
Lo trovi qui: Univ. Federico II
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Serie: QSAR in Environmental and Health Sciences