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http://dx.doi.org/10.5012/bkcs.2008.29.2.431

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

Kim, Hag-Sung (Department of Environmental & Living Chemistry, Ulsan College)
Publication Information
Bulletin of the Korean Chemical Society / v.29, no.2, 2008 , pp. 431-437 More about this Journal
Abstract
The solvent effects on the relative free energies of binding of K+ and Na+ ions to 12-crown-4 and Dlog 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 (Dlog Ks) as well as the relative free energies of binding of K+ and Na+ ions to 12-crown-4 and p* (Kamlet-Tafts solvatochromic parameters) dominates the positive values in differences in the stability constant (Dlog Ks) as well as the relative free energies of binding of K+ and Na+ ions to 12-crown-4.
Keywords
Stability constant; Quantitative solvent-polarity relationships (QSPR); Monte Carlo simulation
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