QSPR Analysis of Solvent Effect on Selectivity of 18-Crown-6 between Nd3+ and Eu3+ Ions: a Monte Carlo Simulation Study

Bulletin of the Korean chemical society

Hag-Sung Kim¹ 

关键词: The difference of stability constant of binding;    Monte Carlo simulation;    Selectivity;    Solvent Effect;    Quantitative solvent-polarity relationships (QSPR);   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

We have investigated the solvent effects on ツlog K_s (the difference of stability constant of binding) and the different free energies of binding of Nd³⁺ and Eu³⁺ ions to 18-crown-6, i.e., the selectivity of Nd³⁺ and Eu³⁺ ions to 18-crown-6 using a Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. The stability constant (ツlog K_s) of binding of Nd³⁺ and Eu³⁺ ions to 18-crown-6, in CH₃OH was calculated in this study as -1.06 agrees well with the different experimental results of ?0.44 ~ ?0.6, respectively. We have reported here the quantitative solvent-polarity relationships (QSPR) studied on the solvent effects the relative free energies of binding of Nd³⁺ and Eu³⁺ ions to 18-crown-6. From the calculated coefficients of QSPR, we have noted that solvent polarity (E_T) and Kamlet -Taft’s solvatochromic parameters (�? ) dominate the differences in relative solvation Gibbs free energies of Nd³⁺ and Eu³⁺ ions but basicity (Bj) dominates the negative values in differences in the stability constant (ツlog K_s) as well as the relative free energies of binding of Nd³⁺ and Eu³⁺ ions to 18-crown-6 and acidity (Aj) dominates the positive values in differences in the stability constant (ツlog K_s) as well as the relative free energies of binding of Nd³⁺ and Eu³⁺ ions to 18-crown-6.

【 授权许可】

Unknown