pKa Prediction Using Group Philicity

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• 作者：R. Parthasarathi ; J. Padmanabhan ; M. Elango ; K. Chitra ; V. Subramanian ; and P. K. Chattaraj
• 刊名：Journal of Physical Chemistry A
• 出版年：2006
• 出版时间：May 25, 2006
• 年：2006
• 卷：110
• 期：20
• 页码：6540 - 6544
• 全文大小：84K
• 年卷期：v.110,no.20(May 25, 2006)
• ISSN：1520-5215

文摘

Acid-base dissociation constants (pK_a values) are important in understanding the chemical, environmentaland toxicological properties of molecules. Though various methods have been developed to predict pK_a byexperimental and theoretical models, prediction of pK_a is still complicated. Hence, a new approach for predictingpK_a using the group philicity concept has been attempted. Presence of known functional groups in a moleculeis utilized as the most important indicator to predict pK_a. The power of this descriptor in describing pK_a forthe 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 pK_a values.