Assessment of the applicability of the LFC/3D-RISM-SCF scheme for p<i>K</i>a prediction in methanol solutions

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  • Ryo Fujiki
    Department of Chemistry, Graduate School of Science, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395 , Japan
  • Toru Matsui
    Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba , 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577 , Japan
  • Yasuteru Shigeta
    Center for Computational Sciences, University of Tsukuba , 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577 , Japan
  • Norio Yoshida
    Department of Chemistry, Graduate School of Science, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395 , Japan
  • Haruyuki Nakano
    Department of Chemistry, Graduate School of Science, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395 , Japan

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Description

<jats:title>Abstract</jats:title> <jats:p>The applicability of the linear fitting correction with the three-dimensional reference interaction-site model self-consistent field (LFC/3D-RISM-SCF) scheme, a pKa prediction scheme, for methanol solutions was investigated. The correlation between experimental and predicted pKa values of dissociative molecules with phenol, amine, and carboxyl derivatives was examined. The pKa values of the LFC/3D-RISM-SCF results showed a good linear correlation with the experimental pKa. This result demonstrates that the LFC/3D-RISM-SCF method can be applied to a variety of solvents other than water.</jats:p>

Journal

  • Chemistry Letters

    Chemistry Letters 53 (1), 2023-12-04

    Oxford University Press (OUP)

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