Pka prediction using group philicity

Parthasarathi, R. ; Padmanabhan, J. ; Elango, M. ; Chitra, K. ; Subramanian, V. ; Chattaraj, P. K. (2006) Pka prediction using group philicity Journal of Physical Chemistry A, 110 (20). pp. 6540-6544. ISSN 1089-5639

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp055849m

Related URL: http://dx.doi.org/10.1021/jp055849m

Abstract

Acid-base dissociation constants (pKa values) are important in understanding the chemical, environmental and toxicological properties of molecules. Though various methods have been developed to predict pKa by experimental and theoretical models, prediction of pKa is still complicated. Hence, a new approach for predicting pKa using the group philicity concept has been attempted. Presence of known functional groups in a molecule is utilized as the most important indicator to predict pKa. The power of this descriptor in describing pKa for the series of carboxylic acids, various substituted phenols, anilines, phosphoric acids, and alcohols is probed. Results reveal that the group electrophilicity is suitable for effectively predicting the pKa values.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:6213
Deposited On:19 Oct 2010 12:05
Last Modified:27 May 2011 10:03

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