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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 10
BKCSDE 31(10)
October 20, 2010 

 
Title
QFPR Analysis for Selectivity of between Na+ and Li+ Ions to 12-Crown-4: by a Monte Carlo Simulation Study
Author
Hag Sung Kim
Keywords
Stability constant, Quantitative free energy polarity (of solvent) relationships (QFPR), Monte Carlo simulation, Perturbation theory
Abstract
We investigated the solvent effects on the relative free energies of binding of Na+ and Li+ ions to 12-crown-4 and Δlog Ks (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.
Page
2823 - 2829
Full Text
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