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http://dx.doi.org/10.5012/bkcs.2003.24.6.751

Monte Carlo Simulation Study of Solvent Effect on Selectivity of 18-Crown-6 to between La3+ and Nd3+ Ion  

Kim, Hag-Sung (Department of Environmental Industrial Chemistry, Ulsan College)
Publication Information
Bulletin of the Korean Chemical Society / v.24, no.6, 2003 , pp. 751-756 More about this Journal
Abstract
We have investigated the solvent effects on Δlog $K_s$ (the difference of stability constant of binding) and the relative free energies of binding of $La^{3+} and Nd^{3+}$ ions to 18-crown-6 by a Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. We compared relative binding Gibbs free energies and the differences in stability constant (Δlog $K_s$) of binding of $La^{3+} and Nd^{3+}$ ions to 18-crown-6 in $CH_3OH$ in this study with the experimental. There is a good agreement between our study and the experimental. We noted that Borns function of the solvents, the electron pair donor properties of the solvent, the radii of host and guest and the differences in solvation dominate the differences in the stability constant (Δlog $K_s$) as well as the relative free energies of binding of TEX>$La^{3+} to Nd^{3+}$ ions to 18-crown-6. The results of this study appear promising for providing the association properties of crown ethers with alkaline earth metals among polar solvents and the less polar or non-polar solvents.
Keywords
Solvent effect; Selectivity; Stability constant; Monte Carlo simulation;
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