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Computational approaches for the pre...

Shields, George C. (1959-)

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Computational approaches for the prediction of pKa values /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Computational approaches for the prediction of pKa values // George C. Shields, Paul G. Seybold.
作者:	Shields, George C.
其他作者:	Seybold, Paul G.,
出版者:	Boca Raton :CRC Press, : [2014],
面頁冊數:	1 online resource :text file, PDF
內容註:	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.
標題:	Acids - Basicity. -
電子資源:	http://www.crcnetbase.com/isbn/9781466508804
ISBN:	9781466508804 (ebook : PDF)

Computational approaches for the prediction of pKa values /
Shields, George C.1959-

Computational approaches for the prediction of pKa values /George C. Shields, Paul G. Seybold. - Boca Raton :CRC Press,[2014] - 1 online resource :text file, PDF - QSAR in environmental and health sciences ;4. - QSAR in environmental and health sciences ;4..

Includes bibliographical references and index.

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.

"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"--

ISBN: 9781466508804 (ebook : PDF)Subjects--Topical Terms:

2161268
Acids
--Basicity.Index Terms--Genre/Form:

542853
Electronic books.

LC Class. No.: QD477 / .S54 2014

Dewey Class. No.: 546.24 / S555

Computational approaches for the prediction of pKa values /
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100 1 $a Shields, George C. $q (George Charles), $d 1959- $e author. $3 2161265
245 1 0 $a Computational approaches for the prediction of pKa values / $c George C. Shields, Paul G. Seybold.
260 $a Boca Raton : $b CRC Press, $c [2014]
300 $a 1 online resource : $b text file, PDF
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.
530 $a Also available in print format.
650 0 $a Acids $x Basicity. $3 2161268
650 0 $a Dissociation. $3 2056630
650 0 $a Chemistry, Physical and theoretical. $3 518364
655 7 $a Electronic books. $2 lcsh $3 542853
700 1 $a Seybold, Paul G., $e author. $3 2161266
776 0 8 $i Print version: $z 9781466508781 (hardback)
830 0 $a QSAR in environmental and health sciences ; $v 4. $3 2161267
856 4 0 $u http://www.crcnetbase.com/isbn/9781466508804