A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

被引：8
|
作者：
Fujiki, Ryo [1 ]
Kasai, Yukako [1 ]
Seno, Yuki [1 ]
Matsui, Toru [2 ]
Shigeta, Yasuteru [3 ]
Yoshida, Norio [1 ]
Nakano, Haruyuki [1 ]
机构：
[1] Kyushu Univ, Grad Sch Sci, Dept Chem, Nishi Ku, 744 Motooka, Fukuoka, Fukuoka 8190395, Japan
[2] Univ Tsukuba, Grad Sch Pure & Appl Sci, Dept Chem, 1-1-1 Tennodai, Tsukuba, Ibaraki 3058577, Japan
[3] Univ Tsukuba, Ctr Computat Sci, 1-1-1 Tennodai, Tsukuba, Ibaraki 3058577, Japan
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2018年 / 20卷 / 43期
关键词：
DENSITY-FUNCTIONAL THEORY; STANDARD HYDROGEN ELECTRODE; FREE-ENERGY; BROOKERS MEROCYANINE; REDOX POTENTIALS; NMR-SPECTROSCOPY; AQUEOUS-SOLUTION; LYSINE RESIDUES; PREDICTION; WATER;
D O I：
10.1039/c8cp04354j
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A scheme for quantitatively computing the acid dissociation constant, pK(a), of hydrated molecules is proposed. It is based on the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory coupled with the linear fitting correction (LFC) scheme. In LFC/3D-RISM-SCF, pK(a) values of target molecules are evaluated using the Gibbs energy difference between the protonated and unprotonated states calculated by 3D-RISM-SCF and the parameters fitted by the LFC scheme to the experimental values of training set systems. The pK(a) values computed by LFC/3D-RISM-SCF show quantitative agreement with the experimental data.
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页码：27272 / 27279
页数：8
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