Monte Carlo simulation study of solvent effect on selectivity of 18-crown-6 to between La3+ and Nd3+ ion

Bulletin of the Korean Chemical Society

Volumn 24, Issue 6, 2003, Pages 751-756

  Kim, Hag Sung ^a  

^a Ulsan College   (South Korea)

Author keywords

Monte Carlo simulation; Selectivity; Solvent effect; Stability constant

Indexed keywords

ALKALINE EARTH METAL; CROWN ETHER; LANTHANUM; NEODYMIUM; SOLVENT;

BINDING AFFINITY; COMPLEX FORMATION; COMPUTER SIMULATION; CONFERENCE PAPER; DRUG SELECTIVITY; DRUG STABILITY; MOLECULAR INTERACTION; MOLECULAR RECOGNITION; MONTE CARLO METHOD; SOLVATION;

EID: 0043068261     PISSN: 02532964     EISSN: None     Source Type: Journal    
DOI: 10.5012/bkcs.2003.24.6.751     Document Type: Conference Paper

References (42)

1. Michaux, G.; Reisse, J. J. Am. Chem. Soc. 1982, 104, 6895.
2. Wang, J.; Kollman, P. A. J. Am. Chem. Soc. 1998, 120, 11106.
3. Boehme, C.; Wipff, G. Chem. Eur. J. 2001, 7, 1398.
4. Choi, H. S.; Suh, S. B.; Cho, S. J.; Kim, K. S. Proc. Natl. Acad. Sci. USA 1998, 95, 12094.
5. Mazor, M. H.; McCammon, J. A.; Lybrand, T. P. J. Am. Chem. Soc. 1990, 112, 4411.
6. Perdersen, C. J. J. Am. Chem. Soc. 1967, 89, 7017.
7. Florian, J.; Warshel, A. J. Phys. Chem. B 1999, 103, 10282.
8. Allen, M. P.; Tidelsley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
9. Simkin, B. Y.; Sheikhet I. I. Quantum Chemical and Statistical Theory of Solution: A Comprehensive Approach; Ellis Horwood: London, 1995.
10. Schulz, W. W.; Bray, L. A. Sep. Sci. Technol. 1987, 22, 191.
11. Steemers, F. J.; Verboom, W.; Reinhoudt, D. N.; van der Tol, E. B.; Verhoeven, J. W. J. Am. Chem. Soc. 1995, 117, 9408.
12. Oude Wolbers, M. P.; van Veggel, F. C. J. M.; Heeringa, R. H. M.; Hofstraat, J. W.; Geurts, F. A. J.; van Hummel, G. J.; Harkema, S.; Reinhoudt, D. N. Liebigs Ann. Chem. 1997, 2587.
13. 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.
14. Oude Wolbers, M. P.; van Veggel, F. C. J. M.; Hofstraat, J. W.; Geurts, F. A. J.; Reinhoudt, D. N. J. Chem. Soc., Perkin Trans. 1997, 2, 2275.
15. van Veggel, F. C. J. M.; oude Wolbers, M. P.; Reinhoudt, D. N. J. Phys. Chem. B 1998, 102, 3060.
16. Valleau, J. P.; Torrie, G. M. Statistical Mechanics, Part A; edited by Berne, B. J., Ed.; Plenum: New York, 1977; p 169.
17. Jorgensen, W. L. J. Phys. Chem. 1983, 87, 5304.
18. Rebertus, D. W.; Berne, B. J.; Chandler, D. J. Chem. Phys. 1979, 70, 3395.
19. Mezei, M.; Mehrotra, P. K.; Beveridge, D. L. J. Am. Chem. Soc. 1985, 107, 2239.
20. Chandrasekhar, J.; Jorgensen, W. L. J. Am. Chem. Soc. 1985, 107, 2974.
21. Bayly, C. I.; Kollman, P. A. J. Am. Chem. Soc. 1994, 116, 697.
22. Tembe, B. L.; McCammon, J. A. Comput Chem. 1984, 8, 281.
23. Kollman, P. A. Chem. Rev. 1993, 93, 2395.
24. Kim, K. S.; Tarakeshwar, P.; Lee, J. Y. Chem. Rev. 2000, 100, 4145.
25. Jorgensen, W. L. BOSS Version 4.l, Yale University: New Haven, CT, 1999.
26. van Veggel, F. C. J. M.; Reinhoudt, D. N. Chem. Eur. J. 1999, 5, 90.
27. Izatt, R. M.; Bradshow, J. S.; Nielsen, S. A.; Lamb, J. D.; Christensen, J. J. Chem. Rev. 1985, 85, 271.
28. Lee, I.; Kim, C. K.; Lee, I. Y.; Kim, C. K. J. Phys. Chem. A 2000, 104, 6332.
29. Kim, H. S. Chem. Phys. Lett. 2001, 346, 135.
30. Kim, H. S. Chem. Phys. Lett. 2002, 364, 489.
31. Kim, H. S. Bull. Korean Chem. Soc. 2001, 22, 887.
32. Kim, H. S. J. Phys. Chem. B 2002, 106, 11579.
33. Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420.
34. Jorgensen, W. L.; Blake, J. F.; Buckner, J. K. Chem. Phys. 1989, 129, 193.
35. Gorkel, G. W. Crown Ethers and Cryptands; The Royal Society of Chemistry: London, 1990.
36. 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.
37. Christian, R. Solvents and Solvent Effects in Organic Chemistry, 2nd Ed.; VCH: 1988; p 20.
38. Bockris, J. O'M.; Reddy, A. K. N. Modern Electrochemistry; Plenum Press: New York, 1970; Vol. 1, Chapter 2, p 45.
39. Chung, J. J.; Kim, H. S. Bull. Korean Chem. Soc. 1993, 14, 220.
40. Enderby, J. E.; Neilson, G. W. Rep. Progr. Phys. 1981, 44, 38.
41. Mezei, M.; Beveridge, D. L. J. Chem. Phys. 1981, 74, 6902.
42. Babu, C. S.; Lim, C. J. Phys. Chem. B 1999, 103, 7958.