Monte Carlo simulation study for QSPR of solvent effect on the selectivity of 18-crown-6 between Gd3+ and Yb3+ ions

The solvent effects on the relative free energies of binding of Gd3+ and Yb3+ ions to 18-crown-6 and ΔlogKs (the difference of stability constant of binding) have been investigated by a Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. The relative free energies of binding of Gd3+ and Yb3+ ions to 18-crown-6, in CH3OH of this study agree well with the experimental results and simulation works. We reported here a new the quantitative solvent-polarity relationships (QSPR) as the multi-parameter regression approach study in the solvent effects on the relative free energies of binding of Gd3+ and Yb3+ ions to 18-crown-6 and the structural data of those complexes.