Browse > Article
http://dx.doi.org/10.5012/bkcs.2010.31.10.2823

QFPR Analysis for Selectivity of between Na+ and Li+ Ions to 12-Crown-4: by a Monte Carlo Simulation Study  

Kim, Hag-Sung (Department of Environmental & Chemical Industry, Ulsan College)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.10, 2010 , pp. 2823-2829 More about this Journal
Abstract
We investigated the solvent effects on the relative free energies of binding of $Na^+$ and $Li^+$ ions to 12-crown-4 and ${\Delta}log\;K_s$ (the difference of stability constant of binding) by a Monte Carlo simulation of statistical perturbation theory (SPT) in several solvents. Comparing the relative free energies of binding of $Na^+$ and $Li^+$ ions to 12-crown-4, in $CH_3OH$ of this study with experimental works, there is a good agreement among the studies. We have reported the quantitative free energy polarity (of solvent) relationships (QFPR) of the relationship between the relative free energies and solvent polarity studied on the solvent effects on the relative free energies of binding of $Na^+$ and $Li^+$ ions to 12-crown-4.
Keywords
Stability constant; Quantitative free energy polarity (of solvent) relationships (QFPR); Monte Carlo simulation; Perturbation theory;
Citations & Related Records
Times Cited By KSCI : 3  (Citation Analysis)
Times Cited By Web Of Science : 0  (Related Records In Web of Science)
Times Cited By SCOPUS : 0
연도 인용수 순위
1 Gorkel, G. W. Crown Ethers and Cryptands; The Royal Society of Chemistry: London, 1990.
2 Kim, H. S. Chem. Phys. Lett. 2001, 346, 135.   DOI   ScienceOn
3 Kim, H. S. Phys. Chem. Chem. Phys. 2000, 2, 2919.   DOI
4 Kim, H. S. Bull. Korean. Chem. Soc. 2003, 24, 751.   DOI   ScienceOn
5 Jorgensen, W. L. BOSS Version 4.5; Yale University: New Haven, CT, 2003.
6 Izatt, R. M.; Bradshow, J. S.; Nielsen, S. A.; Lamb, J. D.; Christensen, J. J. Chem. Rev. 1985, 85, 271.   DOI
7 Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. J. Org. Chem. 1998, 63, 4305.   DOI   ScienceOn
8 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
9 Kim, H. S. Chem. Phys. 2003, 287, 253.   DOI   ScienceOn
10 Simkin, B. Y.; Sheikhet, I. I. Quantum Chemical and Statistical Theory of Solution: A Comprehensive Approach; Ellis Horwood: London, 1995.
11 Schulz, W. W.; Bray L. A. Sep. Sci. Technol. 1987, 22, 191.   DOI   ScienceOn
12 Valleau, J. P.; Torrie, G. M. In Statistical Mechanics; Berne, B. J., Ed.; Plenum, Part A: New York, 1977; p 169.
13 Jorgensen, W. L. J. Phys. Chem. 1983, 87, 5304.   DOI
14 Rebertus, D. W.; Berne, B. J.; Chandler, D. J. Chem. Phys. 1979, 70, 3395.   DOI
15 Mezei, M.; Mehrotra, P. K.; Beveridge, D. L. J. Am. Chem. Soc. 1985, 107, 2239.   DOI
16 Kollman, P. A. Chem. Rev. 1993, 93, 2395.   DOI   ScienceOn
17 Chandrasekhar, J.; Jorgensen, W. L. J. Am. Chem. Soc. 1985, 107, 2974.   DOI
18 Bayly, C. I.; Kollman, P. A. J. Am. Chem. Soc. 1994, 16, 697.
19 Tembe, B. L.; McCammon, J. A. Comput. Chem. 1984, 8, 281.   DOI   ScienceOn
20 Kim, K. S.; Tarakeshwar, P.; Lee, J. Y. Chem. Rev. 2000, 100, 4145.   DOI   ScienceOn
21 Kim, H. S. J. Phys. Chem. B. 2002, 106, 11579.   DOI   ScienceOn
22 Perdersen, C. J. J. Am. Chem. Soc. 1967, 89, 2495, 7017.
23 Perdersen, C. J. Science 1988, 241, 536.   DOI
24 Chiarizia, R.; Horwitz, E. P.; Dierz, M. L. Solvent Extraction and Ion Exchange 1992, 10, 313, 337.
25 Frazier, R.; Wai, C. M. Talanta 1992, 39, 211.   DOI   ScienceOn
26 Lehn, J.-M. Angew. Chem., Int. Ed. Engl. 1988, 27, 123.
27 Allen, M. P.; Tidelsley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
28 Kozak, R. W.; Waldmann, T. A.; Atcher, R. W.; Gansow, O. A. Trends Biotechnol 1985, 4, 359.
29 Wang, J.; Kollman, P. A. J. Am. Chem. Soc. 1998, 120, 11106.   DOI   ScienceOn
30 Florian, J.; Warshel, A. J. Phys. Chem. B 1999, 103, 10282.   DOI   ScienceOn
31 Groth, P. Acta Chem. Scand. A 1978, 32, 279.
32 Michaux, G.; Reisse, J. J. Am. Chem. Soc. 1982, 104, 6895.   DOI   ScienceOn
33 Eerden, J.v.; Harkeman, S.; Feil, D. J. Phys. Chem. 1988, 92, 5076.   DOI
34 Mazor, M. H.; McCammon, J. A.; Lybrand, T. P. J. Am. Chem. Soc. 1990, 112, 4411.   DOI
35 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
36 Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420.   DOI
37 Jorgensen, W. L.; Blake, J. F.; Buckner, J. K. Chem. Phys. 1989, 129, 193.   DOI   ScienceOn
38 Christian, R. Solvents and Solvent Effects in Organic Chemistry, 3rd ed.; Wiley-VCH; 2003; p 389.
39 Bockris, J. O'M.; Reddy, A. K. N. Modern Electrochemistry; Plenum Press: New York, 1970; Vol. 1, Chapter 2, p 45.
40 Chung, J. J.; Kim, H-S. Bull. Korean Chem. Soc. 1993, 14, 220.
41 Enderby, J. E.; Neilson, G. W. Rep. Progr. Phys. 1981, 44, 38.
42 Mezei, M.; Beveridge, D. L. J. Chem. Phys. 1981, 74, 6902.   DOI
43 Kim, H. S. THEOCHEM. 2005, 722, 1; 2001, 540, 79; 541, 59.
44 Kim, H. S. J. Phys. Chem. B 2004, 108, 11753.   DOI   ScienceOn
45 Kim, H. S. Chem. Phys. Lett. 2000, 317, 553; 321, 262; 330, 570.
46 Kim, H. S. Chem. Phys. 2000, 253, 305; 257, 183; 2001, 269, 295.
47 Kim, H-S. Bull. Korean Chem. Soc. 2006, 27, 315.   DOI   ScienceOn
48 Kim, H-S. Bull. Korean Chem. Soc. 2008, 29, 431.   DOI   ScienceOn