Monte Carlo simulation study for QSPR of solvent effect on the selectivity of 18-Crown-6 between Gd3+ and Yb+3 ions

COMP 234

Hag Sung Kim, hskim@mail.uc.ac.kr, Department of Environmental &Living Chemistry, Ulsan College, San 29 Muger-dong Nam-gu, Ulsan, 680-749, South Korea
The solvent effects on the relative free energies of binding of Gd3+ and Yb3+ ions to 18-crown-6 and Δlog Ks (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 Gd< and Yb3+ ions to 18-crown-6 and the structural data of those complexes.