03087oam 2200649I 450 991096387720332120240401193311.01-04-021887-30-429-18523-51-4665-0878-710.1201/b16128 (CKB)2670000000394799(EBL)1433361(SSID)ssj0001040292(PQKBManifestationID)11595348(PQKBTitleCode)TC0001040292(PQKBWorkID)11000872(PQKB)11726216(MiAaPQ)EBC1433361(OCoLC)868795558(EXLCZ)99267000000039479920180331h20142014 uy 0engur|n|---|||||txtccrComputational approaches for the prediction of pKa values /George C. Shields, Paul G. Seybold1st ed.Boca Raton :CRC Press,[2014]©20141 online resource (164 p.)QSAR in Environmental and Health SciencesQSAR in environmental and health sciences ;4Description based upon print version of record.1-138-19991-5 1-4665-0880-9 Includes bibliographical references.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 CoverThe 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.QSAR in Environmental and Health SciencesAcidsBasicityDissociationChemistry, Physical and theoreticalAcidsBasicity.Dissociation.Chemistry, Physical and theoretical.546/.24SCI013040SCI013050bisacshShields George C(George Charles),1959,1828836Seybold Paul G.FlBoTFGFlBoTFGBOOK9910963877203321Computational approaches for the prediction of pKa values4397830UNINA