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

By: Shields, George C. (George Charles), 1959-Contributor(s): Seybold, Paul GMaterial type: TextTextSeries: QSAR in environmental and health sciences ; 4Publisher: Boca Raton : CRC Press, [2014]Copyright date: 2014Description: 1 online resource (164 pages) : illustrationsContent type: text Media type: computer Carrier type: online resourceISBN: 9781466508804 (e-book)Subject(s): Acids -- Basicity | Dissociation | Chemistry, Physical and theoreticalGenre/Form: Electronic books.Additional physical formats: Print version:: Computational approaches for the prediction of pKa values.DDC classification: 546/.24 LOC classification: QD477 | .S54 2014Online resources: Click to View Summary: "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"-- Provided by publisher.
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"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"-- Provided by publisher.

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Electronic reproduction. Ann Arbor, MI : ProQuest, 2015. Available via World Wide Web. Access may be limited to ProQuest affiliated libraries.

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