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

"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 effec...

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Bibliographic Details
Main Authors: Shields, George C. (George Charles), 1959- (Author), Seybold, Paul G. (Author)
Format: eBook
Language:English
Published: Boca Raton : CRC Press, [2014]
Series:QSAR in environmental and health sciences ; 4.
Subjects:
Online Access:Click for online access

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072 7 |a SCI  |x 013030  |2 bisacsh 
049 |a HCDD 
100 1 |a Shields, George C.  |q (George Charles),  |d 1959-  |e author. 
245 1 0 |a Computational approaches for the prediction of pKa values /  |c George C. Shields, Paul G. Seybold. 
264 1 |a Boca Raton :  |b CRC Press,  |c [2014] 
264 4 |c ©2014 
300 |a 1 online resource :  |b text file, PDF 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
490 1 |a QSAR in environmental and health sciences ;  |v 4 
504 |a Includes bibliographical references and index. 
505 0 |a 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. 
520 |a "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"--  |c Provided by publisher 
650 0 |a Acids  |x Basicity. 
650 0 |a Dissociation. 
650 0 |a Chemistry, Physical and theoretical. 
650 7 |a physical chemistry.  |2 aat 
650 7 |a SCIENCE  |x Chemistry  |x Inorganic.  |2 bisacsh 
650 7 |a Acids  |x Basicity  |2 fast 
650 7 |a Chemistry, Physical and theoretical  |2 fast 
650 7 |a Dissociation  |2 fast 
700 1 |a Seybold, Paul G.,  |e author. 
776 0 8 |i Print version:  |a Shields, George C. (George Charles), 1959-  |t Computational approaches for the prediction of pKa values.  |w (DLC) 2013036872 
830 0 |a QSAR in environmental and health sciences ;  |v 4. 
856 4 0 |u https://ebookcentral.proquest.com/lib/holycrosscollege-ebooks/detail.action?docID=1433361  |y Click for online access 
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