Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5386516 | Chemical Physics Letters | 2009 | 4 Pages |
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
Jian-Dong Zhang, Qing-Zhen Zhu, Shu-Jin Li, Fu-Ming Tao,