Computational approaches for the prediction of pKa values / George C. Shields, Paul G. Seybold. [electronic resource]
Material type: TextSeries: QSAR in environmental and health sciences ; 4Publisher: Boca Raton : CRC Press, [2014]Copyright date: ©2014Description: 1 online resource (164 pages) : illustrationsISBN:- 9781466508804 (e-book)
- 546/.24 23
- QD477 .S54 2014
Item type | Current library | Call number | Status | Date due | Barcode | |
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Ebook | TUS: Midlands, Main Library Athlone Online | eBook (Browse shelf(Opens below)) | Available |
Includes bibliographical references.
"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.
Description based on print version record.
Electronic reproduction. Ann Arbor, MI : ProQuest, 2015. Available via World Wide Web. Access may be limited to ProQuest affiliated libraries.