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A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent
Ryo Fujiki1, Yukako Kasai, Yuki Seno
1Department of Chemistry, Graduate School of Science, Kyushu University, 744, Motooka, Nishiku, Fukuoka, 819-0395, Japan. noriwo@chem.kyushu-univ.jp.
Abstract:
A scheme for quantitatively computing the acid dissociation constant, pKa, 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, pKa 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 pKa values computed by LFC/3D-RISM-SCF show quantitative agreement with the experimental data.
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