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

Ryo Fujiki, Yukako Kasai, Yuki Seno, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)27272-27279
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number43
DOIs
Publication statusPublished - Jan 1 2018

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self consistent fields
Molecules
Gibbs free energy
interactions
Acids
molecules
education
dissociation
acids
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

A computational scheme of p : K a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme. / Fujiki, Ryo; Kasai, Yukako; Seno, Yuki; Matsui, Toru; Shigeta, Yasuteru; Yoshida, Norio; Nakano, Haruyuki.

In: Physical Chemistry Chemical Physics, Vol. 20, No. 43, 01.01.2018, p. 27272-27279.

Research output: Contribution to journalArticle

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