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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 12
BKCSDE 27(12)
December 20, 2006 

 
Title
QSPR Analysis of Solvent Effect on Selectivity of 18-Crown-6 between Nd3+ and Eu3+ Ions: a Monte Carlo Simulation Study
Author
Hag-Sung Kim
Keywords
The difference of stability constant of binding, Monte Carlo simulation, Selectivity, Solvent Effect, Quantitative solvent-polarity relationships (QSPR)
Abstract
We have investigated the solvent effects on Δlog Ks (the difference of stability constant of binding) and the different free energies of binding of Nd3+ and Eu3+ ions to 18-crown-6, i.e., the selectivity of Nd3+ and Eu3+ ions to 18-crown-6 using a Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. The stability constant (Δlog Ks) of binding of Nd3+ and Eu3+ ions to 18-crown-6, in CH3OH was calculated in this study as -1.06 agrees well with the different experimental results of ?0.44 ~ ?0.6, respectively. We have reported here the quantitative solvent-polarity relationships (QSPR) studied on the solvent effects the relative free energies of binding of Nd3+ and Eu3+ ions to 18-crown-6. From the calculated coefficients of QSPR, we have noted that solvent polarity (ET) and Kamlet -Taft’s solvatochromic parameters (β ) dominate the differences in relative solvation Gibbs free energies of Nd3+ and Eu3+ ions but basicity (Bj) dominates the negative values in differences in the stability constant (Δlog Ks) as well as the relative free energies of binding of Nd3+ and Eu3+ ions to 18-crown-6 and acidity (Aj) dominates the positive values in differences in the stability constant (Δlog Ks) as well as the relative free energies of binding of Nd3+ and Eu3+ ions to 18-crown-6.
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