Selectivity of between K+ and Na+ Ions to 12-Crown-4: QSPR Analysis by a Monte Carlo Simulation Study

摘要

The solvent effects on the relative free energies of binding of K⁺ and Na⁺ ions to 12-crown-4 and ツlog Ks (the difference of stability constant of binding) have been investigated by a Monte Carlo simulation of statistical perturbation theory (SPT) in several solvents. Comparing the relative free energies of binding of K⁺ and Na⁺ ions to 12-crown-4, in CH₃OH of this study with experimental works, there is a good agreement among the studies. We have reported here the quantitative solvent-polarity relationships (QSPR) studied on the solvent effects the relative free energies of binding of K⁺ and Na⁺ ions to 12-crown-4. We noted that DN(donor number) dominates the differences in relative solvation Gibbs free energies of K⁺ and Na⁺ ions and DN dominates the negative values in differences in the stability constant (ツlog K_s) as well as the relative free energies of binding of K⁺ and Na⁺ ions to 12-crown-4 and ヰ* (Kamlet-Taft’s solvatochromic parameters) dominates the positive values in differences in the stability constant (ツlog K_s) as well as the relative free energies of binding of K⁺ and Na⁺ ions to 12-crown-4.