Abstract
We have investigated the solvent effects on Alog K s (the difference of stability constant of binding) and the relative free energies of binding of La 3 + to 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 3 OH 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 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.
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