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

研究成果: ジャーナルへの寄稿記事

抄録

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.

元の言語英語
ページ(範囲)27272-27279
ページ数8
ジャーナルPhysical Chemistry Chemical Physics
20
発行部数43
DOI
出版物ステータス出版済み - 1 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

これを引用

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.

:: Physical Chemistry Chemical Physics, 巻 20, 番号 43, 01.01.2018, p. 27272-27279.

研究成果: ジャーナルへの寄稿記事

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AU - Shigeta, Yasuteru

AU - Yoshida, Norio

AU - Nakano, Haruyuki

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