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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 

Monte Carlo Simulation Study of Solvent Effect on Selectivity of 18-Crown-6 to between La3+ and Nd3+ Ion
Hag-Sung Kim
Solvent effect, Selectivity, Stability constant, Monte Carlo simulation
We have investigated the solvent effects on Dlog Ks (the difference of stability constant of binding) and the relative free energies of binding of La3+ to Nd3+ 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 (Dlog Ks) of binding of La3+ and Nd3+ ions to 18-crown-6 in CH3OH 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 (Dlog Ks) as well as the relative free energies of binding of La3+ to Nd3+ 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.
751 - 756
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