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

Volumn 27, Issue 12, 2006, Pages 2011-2018

  Kim, Hag Sung ^a  

^a Ulsan College   (South Korea)

Author keywords

Monte Carlo simulation; Quantitative solvent polarity relationships (QSPR); Selectivity; Solvent effect; The difference of stability constant of binding

Indexed keywords

COMPUTER SIMULATION; CROWN ETHERS; EUROPIUM COMPOUNDS; FREE ENERGY; NEODYMIUM COMPOUNDS; PERTURBATION TECHNIQUES; POSITIVE IONS; SOLVENTS;

QUANTITATIVE SOLVENT POLARITY RELATIONSHIPS (QSPR); SOLVENT EFFECTS; STABILITY CONSTANTS; STATISTICAL PERTURBATION THEORY (SPT);

CATALYST SELECTIVITY;

EID: 33845740625     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2006.27.12.2011     Document Type: Article

References (63)

1. Wang, J.; Kollman, P. A. J. Am. Chem. Soc. 1998, 120, 11106.
2. Lybrand, T. P.; McCammon, J. A.; Wipff, G. Proc. Natl. Acad. Sci. USA 1986, 83, 833.
3. Choi, H. S.; Suh, S. B.; Cho, S. J.; Kim, K. S. Proc. Natl. Acad. Sci. USA 1998, 95, 12094.
4. Mazor, M. H.; McCammon, J. A.; Lybrand, T. P. J. Am. Chem. Soc. 1990, 112, 4411.
5. Perdersen, C. J. J. Am. Chem. Soc. 1967, 89,7017.
6. (a) Burgess, J. Metal Ions in Solution; Ellis Horwood: New York, 1978.
7. (b) Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
8. (a) Kim, J.; Lee, S.; Cho, S. J.; Mhin, B. J.; Kim, K. S. J. Chem. Phys. 1995, 102, 839.
9. (b) Lee, H. M.; Kim, J.; Lee, S.; Mhin, B. J.; Kim, K. S. J. Chem. Phys. 1999, 111, 3995.
10. (c) Lee, S. H.; Rasaiah, J. C. J. Phys. Chem. 1996, 100, 1420.
11. (d) Koneshan, S.; Rasaiah, J. C.; Lynden-Bell, R. M.; Lee, S. H. J. Phys. Chem. B 1998, 102, 4193.
12. (a) Marcus, Y. Ion Properties; Marcel Dekker: New York, 1997.
13. (b) Marcus, Y. Ion Solvation; Wiley-lnterscience: New York, 1985.
14. Bathel, J. M.; Krienke, H.; Kunz, W. Physical Chemistry of Electrolyte Solutions; Steinkopff: Darmstadt, 1998.
15. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; John Wiley: New York, 1991.
16. Clementi, E. Modern Techniques in Computational Chemistry; Escom: Leiden, 1990; Chapter 1.
17. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
18. Simkin, B. Y.; Sheikhet, I. I. Quantum Chemical and Statistical Theory of Solution: A Comprehensive Approach; Ellis Horwood: London, 1995.
19. Steemers, F. J.; Verboom, W.; Reinhoudt, D. N.; van der Toi, E. B.; Verhoeven, J. W. J. Am. Chem. Soc. 1995, 117, 9408.
20. Baaden, M.; Berny, F.; Madic, C.; Wipff, G. J. Phys. Chem. A 2001, 147, 7659.
21. (a) 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.
22. Durand, S.; Dognon, J.; Guilbaud, P.; Rabbe, C.; Wipff, G. J. Chem. Soc., Perkin Trans. 2000, 2, 705.
23. Cui, C.; Kim, K. S. J. Phys. Chem. A 1999, 103, 2751.
24. Hebbink, G. A.; Grave, L.; Woldering, L. A.; Reinhoudt, D. N.; van Veggel, F. C. J. M. J. Phys. Chem. A 2003, 107, 2483.
25. Michaux, G; Reisse, J. J. Am. Chem. Soc. 1982, 104, 6895.
26. Valleau, J. P.; Torrie, G. M. In Statistical Mechanics, Part A; Berne, B. J., Ed.; Plenum: New York, 1977; p 169.
27. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
28. Rebertus, D. W.; Berne, B. J.: Chandler, D. J. Chem. Phys. 1979, 70, 3395.
29. Mezei, M.; Mehrotra, P. K.; Beveridge, D. L. J. Am. Chem. Soc. 1985, 107, 2239.
30. Chandrasekhar, J.; Jorgensen, W. L. J. Am. Chem. Soc. 1985, 107, 2974.
31. Kollman, P. A. Chem. Rev. 1993, 93, 2395.
32. Leo, A.; Hansch, C.; Elkins, D. Chem. Rev. 1971, 71, 525.
33. Hansch, C.; Leo, A. Substituent Constants for Correlation Analysis in Chemistry and Biology, Wiley: New York, 1979.
34. Dunn, W. J.; Block, J. S.; Pearlman, R. S. Partition Coefficient; Determination and Estimation; Pergamon: New York, 1986.
35. Kim, K. S.; Tarakeshwar, P.; Lee, J. Y. Chem. Rev. 2000, 100, 4145.
36. (a) Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Thihlar, D. G. J. Org. Chem. 1998, 63, 4305.
37. (b) Lee, I.; Kim, C. K.; Han, I. S.; Lee, H. W.; Kim, W. K.; Kim, Y. B. J. Phys. Chem. B 1999, 103, 7302.
38. (a) Kim, H. S. Chem. Phys. Lett. 2001, 346, 135.
39. (b) Babu, C. S.; Lim, C. J. Phys. Chem. B 1999, 103, 7958.
40. (a) Kim, H. S. J. Phys. Chem. B 2002, 106, 11579.
41. (b) Kim, H. S. J. Phys. Chem. B 2004, 108, 11753.
42. Kim, H. S. Chem. Phys. 2001, 269, 295.
43. (b) Kim, H. S. THEOCHEM. 2001, 541, 59.
44. (c) Kim, H. S. Phys. Chem. Chem. Phys. 2000, 2, 1919.
45. Kim, H. S. Bull. Korean Chem. Soc. 2003, 24, 751;
46. Kim, H. S. Bull. Korean Chem. Soc. 2006, 27, 315.
47. Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420.
48. Jorgensen, W. L.; Blake, J. F.; Buckner, J. K. Chem. Phys. 1989, 129, 193.
49. Jorgensen, W. L. BOSS Version 4.5; Yale University: New Haven, CT, 2003.
50. 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.
51. van Veggel, F. C. J. M.; Reinhoudt, D. N. Chem. Eur. J. 1999, 5, 90.
52. Izatt, R. M.; Bradshow, J. S.; Nielsen, S. A.; Lamb, J. D.; Christensen, J. J. Chem. Rev. 1985, 85, 271.
53. Christian, R. Solvents and Solvent Effects in Organic Chemistry, 3rd ed; Wiley-VCH: 2003; p 389.
54. Marcus, Y. Ion Solvation; John-Wiley & Sons Limited: 1985; p 71.
55. (a) Sun, Y.; Kollman, P. J. Comp. Chem. 1992, 13, 33.
56. (b) Dunitz, J. D.; Dobler, M.; Seiler, P.; Phizackerley, R. P. Acta. Crystallogr. 1974, B30, 2733.
57. (c) Straatsma, T. P.; McCammon, J. A. J. Chem. Phys. 1989, 91, 3631.
58. (d) Michaux, G; Reisse, J. J. Am. Chem. Soc. 1982, 104, 6895.
59. (e) Live, D.; Chan, S. I. J. Am. Chem. Soc. 1976, 98, 3769.
60. Bockris, J. O'M.; Reddy, A. K. N. Modern Electrochemistry; Plenum Press: New York, 1970; Vol. 1, Chapter 2, p 45.
61. Chung, J. J.; Kim, H.-S. Bull. Korean Chem. Soc. 1993, 14, 220.
62. Mezei, M.; Beveridge, D. L. J. Chem. Phys. 1981, 74, 6902.
63. Babu, C. S.; Lim, C. J. Phys. Chem. B 1999, 103, 7958.