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

The applicability of the linear fitting correction with the three-dimensional reference interaction-site model self-consistent field (LFC/3D-RISMSCF) scheme, a pK_a 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 pK_a values of the LFC/3D-RISM-SCF results showed a good linear correlation with the experimental pK_a. This result demonstrates that the LFC/3D-RISM-SCF method can be applied to a variety of solvents other than water.