### 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 |

巻 | 20 |

発行部数 | 43 |

DOI | |

出版物ステータス | 出版済み - 1 1 2018 |

### Fingerprint

### All Science Journal Classification (ASJC) codes

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

### これを引用

_{a}values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme.

*Physical Chemistry Chemical Physics*,

*20*(43), 27272-27279. https://doi.org/10.1039/c8cp04354j

**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.

研究成果: ジャーナルへの寄稿 › 記事

_{a}values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme',

*Physical Chemistry Chemical Physics*, 巻. 20, 番号 43, pp. 27272-27279. https://doi.org/10.1039/c8cp04354j

_{a}values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme. Physical Chemistry Chemical Physics. 2018 1 1;20(43):27272-27279. https://doi.org/10.1039/c8cp04354j

}

TY - JOUR

T1 - A computational scheme of p

T2 - K a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

AU - Fujiki, Ryo

AU - Kasai, Yukako

AU - Seno, Yuki

AU - Matsui, Toru

AU - Shigeta, Yasuteru

AU - Yoshida, Norio

AU - Nakano, Haruyuki

PY - 2018/1/1

Y1 - 2018/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85056267788&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85056267788&partnerID=8YFLogxK

U2 - 10.1039/c8cp04354j

DO - 10.1039/c8cp04354j

M3 - Article

C2 - 30167611

AN - SCOPUS:85056267788

VL - 20

SP - 27272

EP - 27279

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 43

ER -