How many water molecules in the hydration shell of 18-crown-6? Monte Carlo simulations based on ab initio-derived potential energy surface

Journal of Physical Chemistry B

Volumn 107, Issue 17, 2003, Pages 4175-4181

  Krongsuk, Sriprajak ^a   Kerdcharoen, Teerakiat ^a   Hannongbua, Supot ^b  

^a MAHIDOL UNIVERSITY   (Thailand)

^b CHULALONGKORN UNIVERSITY   (Thailand)

Author keywords

[No Author keywords available]

Indexed keywords

HYDRATION; HYDROGEN BONDS; MOLECULES; MONTE CARLO METHODS; POTENTIAL ENERGY; SOLUTIONS; STRUCTURE (COMPOSITION); WATER;

WATER MOLECULES;

CROWN ETHERS;

EID: 0038341748     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026762t     Document Type: Article

References (36)

1. Pedensen, C. J. J. Am. Chem. Soc. 1967, 89, 2945.
2. Glendening, E. D.; Feller, D.; Thompson, M. A. J. Am. Chem. Soc. 1994, 116, 10657.
3. Thompson, M. A.; Glendening, E. D.; Feller, D. J. Phys. Chem. 1994, 98, 10465.
4. Feller, D. J. Phys. Chem. A 1997, 101, 2723.
5. Ranghino, G.; Romano, S.; Lehn, J. M.; Wipff, G. J. Am. Chem. Soc. 1985, 107, 7873.
6. Jagannadh, B.; Kunwar, A. C.; Thangavelu, R. P.; Osawa, E. J. Phys. Chem. 1996, 100, 14339.
7. Dang, L. X. J. Am. Chem. Soc. 1995, 117, 6954.
8. Kowall, T.; Geiger, A. J. Phys. Chem. 1995, 99, 5240.
9. Dang, L. X.; Kollman, P. A. J. Am. Chem. Soc. 1990, 112, 5716.
10. Eerden, J. V.; Harkema, S.; Feil, D. J. Phys. Chem. 1988, 92, 5076.
11. Wipff, G.; Weiner, P.; Kollman, P. A. J. Am. Chem. Soc. 1982, 104, 3249.
12. Dang, L. X.; Kollman, P. A. J. Phys. Chem. 1995, 99, 55.
13. Ha, Y. L.; Chakraborty, A. K. J. Phys. Chem. 1993, 97, 11291.
14. Thompson, M. A. J. Phys. Chem. 1995, 99, 4794.
15. Kowall, T.; Geiger, A. J. Phys. Chem. 1994, 98, 6216.
16. Guilbaud, P.; Wipff, G. J. Phys. Chem. 1993, 97, 5685.
17. Ha, Y. L.; Chakraborty, A. K. J. Phys. Chem. 1991, 95, 10781.
18. Leuwerink, F. T. H.; Briels, W. J. J. Phys. Chem. B 1997, 101, 1024.
19. Mazor, M. H.; McCammon, J. A.; Lybrand, T. P. J. Am. Chem. Soc. 1989, 111, 55.
20. Fukuhara, K.; Tachikake, M.; Matsumoto, S.; Matsuura, H. J. Phys. Chem. 1995, 99, 8617.
21. Nickolov, Z. S.; Ohno, K.; Matsuura, H. J. Phys. Chem. A 1999, 103, 7544.
22. Ozutsumi, K.; Natsuhara, M.; Ohtaki, H. Bull. Chem. Soc. Jpn. 1989, 62, 2807.
23. Miyazaki, Y.; Matsuura, H. Bull. Chem. Soc. Jpn. 1991, 64, 288.
24. Bryan, S. A.; Willis, R. R.; Moyer, B. A. J. Phys. Chem. 1990, 94, 5230.
25. Fukushima, K.; Ito, M.; Sakurada, K.; Shiraishi, S. Chem. Lett. 1988, 323.
26. Patil, K.; Pawar, R. J. Phys. Chem. B 1999, 103, 2256.
27. Mootz, D.; Albert, A.; Schaefgen, S.; Stäben, D. J. Am. Chem. Soc. 1994, 116, 12045.
28. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
29. Benedict, W. S.; Gailar, N.; Plyler, E. K. J. Chem. Phys. 1959, 24, 1139.
30. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 98, revision A; Gaussian, Inc.: Pittsburgh, PA, 1998.
31. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833; 1955, 23, 2338.
32. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833; 1955, 23, 2338.
33. Matsuoka, O.; Clementi, E.; Yoshimine, M. J. Chem. Phys. 1976, 64, 1351.
34. Hannongbua, S.; Rode, B. M. J. Chem. Soc., Faraday Trans. 1986, 82, 1021.
35. Hannongbua, S. J. Phys. Chem. 1996, 100, 17655.
36. Hannongbua, S.; Udomsub, S. J. Chem. Soc., Faraday Trans. 2 1997, 93, 3045.