期刊
CHEMICAL PHYSICS LETTERS
卷 472, 期 1-3, 页码 30-34出版社
ELSEVIER
DOI: 10.1016/j.cplett.2009.02.072
关键词
-
The three acid dissociation constants (pK(a)s) of the 8-hydroxyquinoline-5-sulfonic acid were computed using a computational protocol based on Density Functional Theory. A hybrid exchange correlation functional was applied and bulk solvent effects were treated within the framework of the Polarizable Continuum Model. Direct solute-solvent interactions were taken into account adding explicit water molecules. The computed pKas are in line with the experimental data and allow better de. ning the first pKa, confirmed to be negative. From the calculated pKas, 'ab initio' distribution diagrams of the relative concentration of the different species in solution as a function of pH were drawn. (C) 2009 Elsevier B. V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据