Article ID Journal Published Year Pages File Type
5386516 Chemical Physics Letters 2009 4 Pages PDF
Abstract
The calculated molecular properties for the hydroxybenzoic acid with ammonia complex are shown to be highly correlated with one another and are linearly correlated with available experimental pKa values of the hydroxybenzoic acids. This study suggests that calculated molecular properties of hydrogen-bonded complexes allow effective and systematic prediction of pKa values.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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