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http://dx.doi.org/10.5012/bkcs.2006.27.12.2011

QSPR Analysis of Solvent Effect on Selectivity of 18-Crown-6 between $Nd^{3+}$ and $Eu^{3+}$ Ions: a Monte Carlo Simulation Study  

Kim, Hag-Sung (Department of Environmental & Living Chemistry, Ulsan College)
Publication Information
Bulletin of the Korean Chemical Society / v.27, no.12, 2006 , pp. 2011-2018 More about this Journal
Abstract
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.
Keywords
The difference of stability constant of binding; Monte Carlo simulation; Selectivity; Solvent Effect; Quantitative solvent-polarity relationships (QSPR);
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Times Cited By KSCI : 1  (Citation Analysis)
Times Cited By Web Of Science : 5  (Related Records In Web of Science)
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1 Lee, H. M.; Kim, J.; Lee, S.; Mhin, B. J.; Kim, K. S. J. Chem. Phys. 1999, 111, 3995   DOI
2 Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926   DOI
3 Rebertus, D. W.; Berne, B. J.; Chandler, D. J. Chem. Phys. 1979, 70, 3395   DOI
4 Lybrand, T. P.; McCammon, J. A.; Wipff, G. Proc. Natl. Acad. Sci. USA 1986, 83, 833   DOI   ScienceOn
5 Choi, H. S.; Suh, S. B.; Cho, S. J.; Kim, K. S. Proc. Natl. Acad. Sci. USA 1998, 95, 12094   DOI   ScienceOn
6 Bockris, J. O'M.; Reddy, A. K. N. Modern Electrochemistry; Plenum Press: New York, 1970; Vol. 1, Chapter 2, p 45
7 Christian, R. Solvents and Solvent Effects in Organic Chemistry, 3rd ed; Wiley-VCH: 2003; p 389
8 Marcus, Y. Ion Solvation; John-Wiley & Sons Limited: 1985; p 71
9 Sun, Y.; Kollman, P. J. Comp. Chem. 1992, 13, 33   DOI
10 Dunitz, J. D.; Dobler, M.; Seiler, P.; Phizackerley, R. P. Acta. Crystallogr. 1974, B30, 2733
11 Babu, C. S.; Lim, C. J. Phys. Chem. B 1999, 103, 7958   DOI   ScienceOn
12 Mezei, M.; Mehrotra, P. K.; Beveridge, D. L. J. Am. Chem. Soc. 1985, 107, 2239   DOI
13 Lee, I.; Kim, C. K.; Han, I. S.; Lee, H. W.; Kim, W. K.; Kim, Y. B. J. Phys. Chem. B 1999, 103, 7302   DOI   ScienceOn
14 Chandrasekhar, J.; Jorgensen, W. L. J. Am. Chem. Soc. 1985, 107, 2974   DOI
15 Kollman, P. A. Chem. Rev. 1993, 93, 2395   DOI   ScienceOn
16 Kim, H. S. Chem. Phys. Lett. 2001, 346, 135   DOI   ScienceOn
17 Babu, C. S.; Lim, C. J. Phys. Chem. B 1999, 103, 7958   DOI   ScienceOn
18 Hansch, C.; Leo, A. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979
19 Kim, H. S. Bull. Korean Chem. Soc. 2003, 24, 751; 2006, 27, 315   DOI   ScienceOn
20 Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420   DOI
21 Marcus, Y. Ion Properties; Marcel Dekker: New York, 1997
22 Clementi, E. Modern Techniques in Computational Chemistry; Escom: Leiden, 1990; Chapter 1
23 Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987
24 Simkin, B. Y.; Sheikhet, I. I. Quantum Chemical and Statistical Theory of Solution: A Comprehensive Approach; Ellis Horwood: London, 1995
25 Bathel, J. M.; Krienke, H.; Kunz, W. Physical Chemistry of Electrolyte Solutions; Steinkopff: Darmstadt, 1998
26 Steemers, F. J.; Verboom, W.; Reinhoudt, D. N.; van der Tol, E. B.; Verhoeven, J. W. J. Am. Chem. Soc. 1995, 117, 9408   DOI   ScienceOn
27 Baaden, M.; Berny, F.; Madic, C.; Wipff, G. J. Phys. Chem. A 2001, 147, 7659
28 Durand, S.; Dognon, J.; Guilbaud, P.; Rabbe, C.; Wipff, G. J. Chem. Soc., Perkin Trans. 2000, 2, 705
29 Cui, C.; Kim, K. S. J. Phys. Chem. A 1999, 103, 2751   DOI   ScienceOn
30 Hebbink, G. A.; Grave, L.; Woldering, L. A.; Reinhoudt, D. N.; van Veggel, F. C. J. M. J. Phys. Chem. A 2003, 107, 2483   DOI   ScienceOn
31 Michaux, G.; Reisse, J. J. Am. Chem. Soc. 1982, 104, 6895   DOI   ScienceOn
32 Valleau, J. P.; Torrie, G. M. In Statistical Mechanics, Part A; Berne, B. J., Ed.; Plenum: New York, 1977; p 169
33 Perdersen, C. J. J. Am. Chem. Soc. 1967, 89, 7017   DOI
34 Burgess, J. Metal Ions in Solution; Ellis Horwood: New York, 1978
35 Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157   DOI   ScienceOn
36 Kim, J.; Lee, S.; Cho, S. J.; Mhin, B. J.; Kim, K. S. J. Chem. Phys. 1995, 102, 839   DOI   ScienceOn
37 Lee, S. H.; Rasaiah, J. C. J. Phys. Chem. 1996, 100, 1420   DOI   ScienceOn
38 Koneshan, S.; Rasaiah, J. C.; Lynden-Bell, R. M.; Lee, S. H. J. Phys. Chem. B 1998, 102, 4193   DOI   ScienceOn
39 Kim, H. S. J. Phys. Chem. B 2004, 108, 11753   DOI   ScienceOn
40 Slooff, L. H.; Polman, A.; oude Wolbers, M. P.; van Veggel, F. C. J. M.; Reinhoudt, D. N.; Hofstraat, J. W. J. Appl. Phys. 1998, 83, 497   DOI   ScienceOn
41 Chung, J. J.; Kim, H.-S. Bull. Korean Chem. Soc. 1993, 14, 220
42 Marcus, Y. Ion Solvation; Wiley-Interscience: New York, 1985
43 Wang, J.; Kollman, P. A. J. Am. Chem. Soc. 1998, 120, 11106   DOI   ScienceOn
44 Mazor, M. H.; McCammon, J. A.; Lybrand, T. P. J. Am. Chem. Soc. 1990, 112, 4411   DOI
45 Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; John Wiley: New York, 1991
46 Izatt, R. M.; Bradshow, J. S.; Nielsen, S. A.; Lamb, J. D.; Christensen, J. J. Chem. Rev. 1985, 85, 271   DOI
47 Kim, H. S. J. Phys. Chem. B 2002, 106, 11579   DOI   ScienceOn
48 Mezei, M.; Beveridge, D. L. J. Chem. Phys. 1981, 74, 6902   DOI
49 Leo, A.; Hansch, C.; Elkins, D. Chem. Rev. 1971, 71, 525   DOI
50 Straatsma, T. P.; McCammon, J. A. J. Chem. Phys. 1989, 91, 3631   DOI
51 Jorgensen, W. L.; Blake, J. F.; Buckner, J. K. Chem. Phys. 1989, 129, 193   DOI   ScienceOn
52 Jorgensen, W. L. BOSS Version 4.5; Yale University: New Haven, CT, 2003
53 Michaux, G.; Reisse, J. J. Am. Chem. Soc. 1982, 104, 6895   DOI   ScienceOn
54 Jorgensen, W. L. Free Energy Changes in Solution in Encyclopedia of Computational Chemistry; Schielyer, P. v. R., Ed.; Wiley: New York, 1998; Vol. 2, p 1061
55 Live, D.; Chan, S. I. J. Am. Chem. Soc. 1976, 98, 3769   DOI
56 van Veggel, F. C. J. M.; Reinhoudt, D. N. Chem. Eur. J. 1999, 5, 90   DOI   ScienceOn
57 Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. J. Org. Chem. 1998, 63, 4305   DOI   ScienceOn
58 Dunn, W. J.; Block, J. S.; Pearlman, R. S. Partition Coefficient; Determination and Estimation; Pergamon: New York, 1986
59 Kim, H. S. Chem. Phys. 2001, 269, 295   DOI   ScienceOn
60 Kim, K. S.; Tarakeshwar, P.; Lee, J. Y. Chem. Rev. 2000, 100, 4145   DOI   ScienceOn
61 Kim, H. S. THEOCHEM. 2001, 541, 59   DOI   ScienceOn
62 Kim, H. S. Phys. Chem. Chem. Phys. 2000, 2, 1919   DOI