Assessment of the applicability of the LFC/3D-RISM-SCF scheme for p<i>K</i>a prediction in methanol solutions-Reference-Cited by-同舟云学术

Assessment of the applicability of the LFC/3D-RISM-SCF scheme for pKa prediction in methanol solutions

Published:2023-12-04 Issue:1 Volume:53 Page:
ISSN:0366-7022
Container-title:Chemistry Letters
language:en
Short-container-title:

Author:

Fujiki Ryo¹²,Matsui Toru³,Shigeta Yasuteru²,Yoshida Norio¹⁴,Nakano Haruyuki¹

Affiliation:

1. Department of Chemistry, Graduate School of Science, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395 , Japan

2. Center for Computational Sciences, University of Tsukuba , 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577 , Japan

3. Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba , 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577 , Japan

4. Department of Complex Systems Science, Graduate School of Informatics, Nagoya University , Furocho, Chikusa-ku, Nagoya 464-8601 , Japan

Abstract

Abstract 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.

Funder

Japan Society for the Promotion of Science

Publisher

Oxford University Press (OUP)

Link

https://academic.oup.com/chemlett/advance-article-pdf/doi/10.1093/chemle/upad009/53977179/upad009.pdf

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