| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384443 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠We have introduced a new computational method to provide an acid dissociation constant (pKa) value of an imino-proton in 5-substituted uracil. ⺠The gradient and intercept of the linear fitting lead to the scaling factor for the activity coefficient and the Gibbs energy of the proton in aqueous solution, respectively. ⺠The error between the experimental and fitted pKa values is no more than 0.2 pKa units. ⺠We applied this method to predict unknown pKa values of several 5-substitued uracils.
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Authors
Toru Matsui, Atsushi Oshiyama, Yasuteru Shigeta,