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QSPR Analysis of Solvent Effect on Selectivity of 18-Crown-6 between $Nd^{3+}$ and $Eu^{3+}$ Ions: a Monte Carlo Simulation Study
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  • QSPR Analysis of Solvent Effect on Selectivity of 18-Crown-6 between $Nd^{3+}$ and $Eu^{3+}$ Ions: a Monte Carlo Simulation Study
  • QSPR Analysis of Solvent Effect on Selectivity of 18-Crown-6 between $Nd^{3+}$ and $Eu^{3+}$ Ions: a Monte Carlo Simulation Study
저자명
Kim. Hag-Sung
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2006년|27권 12호|pp.2011-2018 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

We have investigated the solvent effects on $Delta log;K_s $(the difference of stability constant of binding) and the different free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6, i.e., the selectivity of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6 using a Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. The stability constant ($Delta log;K_s $) of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6, in $CH_3OH$ 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 $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6. From the calculated coefficients of QSPR, we have noted that solvent polarity (ET) and Kamlet -Tafts solvatochromic parameters (b ) dominate the differences in relative solvation Gibbs free energies of $Nd^{3+}$ and $Eu^{3+}$ ions but basicity (Bj) dominates the negative values in differences in the stability constant ($Delta log;K_s $) as well as the relative free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6 and acidity (Aj) dominates the positive values in differences in the stability constant ($Delta log;K_s $) as well as the relative free energies of binding of $Nd^{3+}$ and $Eu^{3+}$ ions to 18-crown-6.