Application of variable anti-connectivity index to active sites. Modelling pKavalues of aliphatic monocarboxylic acids
Author:
Publisher
Informa UK Limited
Subject
Drug Discovery,Molecular Medicine,General Medicine,Bioengineering
Link
http://www.tandfonline.com/doi/pdf/10.1080/1062936X.2012.751552
Reference41 articles.
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2. M. Schmidt am Busch and E.W. Knapp,Accurate pKa determination for a heterogeneous group of organic molecules, Chem. Phys. Chem. 5 (2004), pp. 1513–1522.
3. Prediction of the pKa of Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF
4. C.O. Silva, E.C. da Silva, and M.A.C Nascimento,Ab initio calculations of absolute pKa values in aqueous solution I. Carboxylic acids, J. Phys. Chem. A 103 (1999), pp. 11194–11199.
5. Ab Initio Calculations of Absolute pKa Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids
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