03037oam 2200625I 450 991078757050332120230803194844.00-429-18523-51-4665-0878-710.1201/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. SeyboldBoca 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),1959,1548412Seybold Paul G.FlBoTFGFlBoTFGBOOK9910787570503321Computational approaches for the prediction of pKa values3805410UNINA