QFPR Analysis for Selectivity of between Na~+ and Li~+ Ions to 12-Crown-4:by a Monte Carlo Simulation Study

摘要

We investigated the solvent effects on the relative free energies of binding of Na~+ and Li~+ ions to 12-crown-4 and Δlog K_s (the difference of stability constant of binding) by a Monte Carlo simulation of statistical perturbation theory (SPT) in several solvents. Comparing the relative free energies of binding of Na~+ and Li~+ ions to 12-crown-4, in CH3OH of this study with experimental works, there is a good agreement among the studies. We have reported the quantitative free energy polarity (of solvent) relationships (QFPR) of the relationship between the relative free energies and solvent polarity studied on the solvent effects on the relative free energies of binding of Na~+ and Li~+ ions to 12-crown-4.