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À propos de : Monte Carlo Simulation Study of Solvent Effect on Δlog Ks of Rb+ and K+ Ion to18-Crown-6        

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  • Monte Carlo Simulation Study of Solvent Effect on Δlog Ks of Rb+ and K+ Ion to18-Crown-6
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  • The solvent effects on both of the relative free energies of binding of Rb+ and K+ ion to 18-crown-6 andΔlog Ks (the difference of stability constant of binding) have been investigated using a Monte Carlo simulationof statistical perturbation theory in several solvents. Comparing the relative free energies of binding of Rb+and K+ ion to 18-crown-6 in H2O (TIP4P) and CH3OH in this study with the published works, there is agood agreement among the studies. The Born's function [i.e., (1 − 1/ε), where ε is the dielectric constant] ofthe solvents and the differences in solvation dominate the differences in the relative free energies of bindingand Δlog Ks.
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