QSPR analysis on selectivity of between K+ and Na+ ions to 12-Crown-4: A Monte Carlo simulation study

COMP 160

Hag Sung Kim, hskim@mail.uc.ac.kr, Department of Environmental &Living Chemistry, Ulsan College, San 29 Muger-dong Nam-gu, Ulsan, 680-749, South Korea
The solvent effects on the relative free energies of binding of K+ and Na+ ions to 12-crown-4 and Δlog Ks (the difference of stability constant of binding) has 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 (Δlog Ks) as well as the relative free energies of binding of K+ and Na+ ions to 12-crown-4 and π* (Kamlet -Taft's solvatochromic parameters) dominates the positive values in differences in the stability constant (Δlog Ks) as well as the relative free energies of binding of K+ and Na+ ions to 12-crown-4 .