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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 2
BKCSDE 29(2)
February 20, 2008 

 
Title
Selectivity of between K+ and Na+ Ions to 12-Crown-4: QSPR Analysis by a Monte Carlo Simulation Study
Author
Hag-Sung Kim
Keywords
Stability constant, Quantitative solvent-polarity relationships (QSPR), Monte Carlo simulation
Abstract
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) 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 (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.
Page
431 - 437
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