Interfacial Behavior of Ionophoric Systems: Molecular Dynamics Studies on 18-Crown-6 and Its Complexes at the Water-Chloroform Interface

Analytical Sciences

Volumn 14, Issue 1, 1998, Pages 43-56

  Troxler, L ^a   Wipff, G ^a  

^a UNIVERSITÉ LOUIS PASTEUR   (France)

Author keywords

Adsorption; Counterion effect; Hydrometallurgy; Interface; Ionophores; Liquid liquid extraction; Molecular dynamics; Molecular recognition; Solvation; Surfactants; Synergy

Indexed keywords

ADSORPTION; CHLORINE COMPOUNDS; CROWN ETHERS; HYDROMETALLURGY; INTERFACES (MATERIALS); IONOPHORES; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; MOLECULES; ORGANIC SOLVENTS; POSITIVE IONS; SOLVATION; SURFACE ACTIVE AGENTS;

COUNTER-ION EFFECTS; EXPLICIT REPRESENTATION; EXTRACTANT MOLECULES; INTERFACIAL BEHAVIORS; LIQUID-LIQUID EXTRACTION; MOLECULAR DYNAMICS SIMULATIONS; SYNERGY; WATER-CHLOROFORM INTERFACE;

EXTRACTION;

EID: 0032386949     PISSN: 09106340     EISSN: None     Source Type: Journal    
DOI: 10.2116/analsci.14.43     Document Type: Article

References (146)

1. C. J. Pedersen, J. Am. Chem. Soc., 89, 7017 (1967).
2. J. M. Lehn, Struct. Bonding, 161, 1 (1973).
3. J. M. Lehn, Angew. Chem., Int. Ed. Engl., 27, 89 (1988); D. J. Cram, Science [Washington, D. C.], 240, 760 (1988).
4. J. M. Lehn, Angew. Chem., Int. Ed. Engl., 27, 89 (1988); D. J. Cram, Science [Washington, D. C.], 240, 760 (1988).
5. F. Vögtle, "Supramolecular Chemistry. An Introduction", Wiley, New York, 1991; Y. Inoue and G. Gokel, "Cation Binding by Macrocycles. Complexation of Cationic Species by Crown Ehers", Dekker, New York and Basel, 1990; F. De Jong and D. N. Reinhoudt, "Stability and Reactivity of Crown Ether Complexes", Academic Press, New York, 1981.
6. F. Vögtle, "Supramolecular Chemistry. An Introduction", Wiley, New York, 1991; Y. Inoue and G. Gokel, "Cation Binding by Macrocycles. Complexation of Cationic Species by Crown Ehers", Dekker, New York and Basel, 1990; F. De Jong and D. N. Reinhoudt, "Stability and Reactivity of Crown Ether Complexes", Academic Press, New York, 1981.
7. F. Vögtle, "Supramolecular Chemistry. An Introduction", Wiley, New York, 1991; Y. Inoue and G. Gokel, "Cation Binding by Macrocycles. Complexation of Cationic Species by Crown Ehers", Dekker, New York and Basel, 1990; F. De Jong and D. N. Reinhoudt, "Stability and Reactivity of Crown Ether Complexes", Academic Press, New York, 1981.
8. J.-M. Lehn, "Supramolecular Chemistry. Concepts and Perspectives", VCH, Weinheim, New York, 1995.
9. R. M. Izatt, J. S. Bradshaw, K. Pawlak, R. L. Bruening and B. J. Tarbet, Chem. Rev., 92, 1261 (1992).
10. H. H. Girault and D. J. Schiffrin, in "Electroanalytical Chemistry", ed. A. J. Bard, Vol. 15, pp. 1-141, Dekker, New York, 1989; J. Koryta, Ion Selective Electrode Rev., 5, 131 (1983).
11. H. H. Girault and D. J. Schiffrin, in "Electroanalytical Chemistry", ed. A. J. Bard, Vol. 15, pp. 1-141, Dekker, New York, 1989; J. Koryta, Ion Selective Electrode Rev., 5, 131 (1983).
12. A. W. Adamson, "Physical Chemistry of Surfaces. 5th ed.", Wiley, New York, 1990.
13. C. M. Starks, C. L. Liotta and M. Halpern, "Phase Transfer Catalysis", Chapmann & Hall, New York. 1994; W. Lasek and W. Makosza, J. Phys. Org. Chem., 6, 412 (1993); F. Montanari, D. Landini and F. Rolla, Topics Current Chem., 101, 147 (1982).
14. C. M. Starks, C. L. Liotta and M. Halpern, "Phase Transfer Catalysis", Chapmann & Hall, New York. 1994; W. Lasek and W. Makosza, J. Phys. Org. Chem., 6, 412 (1993); F. Montanari, D. Landini and F. Rolla, Topics Current Chem., 101, 147 (1982).
15. C. M. Starks, C. L. Liotta and M. Halpern, "Phase Transfer Catalysis", Chapmann & Hall, New York. 1994; W. Lasek and W. Makosza, J. Phys. Org. Chem., 6, 412 (1993); F. Montanari, D. Landini and F. Rolla, Topics Current Chem., 101, 147 (1982).
16. K. B. Eisenthal, Chem. Rev., 96, 1343 (1996).
17. K. Tohda, Y. Umezawa, S. Yoshigawa, S. Hashimoto and M. Kawasaki, Anal. Chem., 67, 570 (1995); Z. Ding, R. G. Wellington, P. F. Brevet and H. H. Girault, J. Phys. Chem., 100, 10658 (1996); H. Watarai and Y. Chida, Anal. Sci., 10, 105 (1994).
18. K. Tohda, Y. Umezawa, S. Yoshigawa, S. Hashimoto and M. Kawasaki, Anal. Chem., 67, 570 (1995); Z. Ding, R. G. Wellington, P. F. Brevet and H. H. Girault, J. Phys. Chem., 100, 10658 (1996); H. Watarai and Y. Chida, Anal. Sci., 10, 105 (1994).
19. K. Tohda, Y. Umezawa, S. Yoshigawa, S. Hashimoto and M. Kawasaki, Anal. Chem., 67, 570 (1995); Z. Ding, R. G. Wellington, P. F. Brevet and H. H. Girault, J. Phys. Chem., 100, 10658 (1996); H. Watarai and Y. Chida, Anal. Sci., 10, 105 (1994).
20. P. Linse, J. Chem. Phys., 86, 4177 (1987); J. Gao and W. L. Jorgensen, J. Phys. Chem., 92, 5813 (1988); I. Benjamin, J. Chem. Phys., 97, 1432 (1992): A. R. van Buuren, S.-J. Marrink and J. C. Berendsen, J. Phys. Chem., 97, 9206 (1993). T.-M. Chang, K. A. Peterson and L. X. Dang, J. Chem. Phys., 103, 7502 (1995).
21. P. Linse, J. Chem. Phys., 86, 4177 (1987); J. Gao and W. L. Jorgensen, J. Phys. Chem., 92, 5813 (1988); I. Benjamin, J. Chem. Phys., 97, 1432 (1992): A. R. van Buuren, S.-J. Marrink and J. C. Berendsen, J. Phys. Chem., 97, 9206 (1993). T.-M. Chang, K. A. Peterson and L. X. Dang, J. Chem. Phys., 103, 7502 (1995).
22. P. Linse, J. Chem. Phys., 86, 4177 (1987); J. Gao and W. L. Jorgensen, J. Phys. Chem., 92, 5813 (1988); I. Benjamin, J. Chem. Phys., 97, 1432 (1992): A. R. van Buuren, S.-J. Marrink and J. C. Berendsen, J. Phys. Chem., 97, 9206 (1993). T.-M. Chang, K. A. Peterson and L. X. Dang, J. Chem. Phys., 103, 7502 (1995).
23. P. Linse, J. Chem. Phys., 86, 4177 (1987); J. Gao and W. L. Jorgensen, J. Phys. Chem., 92, 5813 (1988); I. Benjamin, J. Chem. Phys., 97, 1432 (1992): A. R. van Buuren, S.-J. Marrink and J. C. Berendsen, J. Phys. Chem., 97, 9206 (1993). T.-M. Chang, K. A. Peterson and L. X. Dang, J. Chem. Phys., 103, 7502 (1995).
24. P. Linse, J. Chem. Phys., 86, 4177 (1987); J. Gao and W. L. Jorgensen, J. Phys. Chem., 92, 5813 (1988); I. Benjamin, J. Chem. Phys., 97, 1432 (1992): A. R. van Buuren, S.-J. Marrink and J. C. Berendsen, J. Phys. Chem., 97, 9206 (1993). T.-M. Chang, K. A. Peterson and L. X. Dang, J. Chem. Phys., 103, 7502 (1995).
25. W. Guba, R. Haessner, G. Breipohl, S. Henke, J. Knolle, V. Sandagada and H. Kassler, J. Am. Chem. Soc., 116, 7532 (1994); W. Guba and H. Kessler, J. Phys. Chem., 98, 23 (1994); A. Pohorille, P. Cieplak and M. A. Wilson. Chem. Phys., 204, 337 (1996); A. Pohorille and M. A. Wilson, J. Chem. Phys., 104, 3760 (1996); C. Chipot, M. A. Wilson and A. Pohorille, J. Phys. Chem. B, 101, 782 (1997).
26. W. Guba, R. Haessner, G. Breipohl, S. Henke, J. Knolle, V. Sandagada and H. Kassler, J. Am. Chem. Soc., 116, 7532 (1994); W. Guba and H. Kessler, J. Phys. Chem., 98, 23 (1994); A. Pohorille, P. Cieplak and M. A. Wilson. Chem. Phys., 204, 337 (1996); A. Pohorille and M. A. Wilson, J. Chem. Phys., 104, 3760 (1996); C. Chipot, M. A. Wilson and A. Pohorille, J. Phys. Chem. B, 101, 782 (1997).
27. W. Guba, R. Haessner, G. Breipohl, S. Henke, J. Knolle, V. Sandagada and H. Kassler, J. Am. Chem. Soc., 116, 7532 (1994); W. Guba and H. Kessler, J. Phys. Chem., 98, 23 (1994); A. Pohorille, P. Cieplak and M. A. Wilson. Chem. Phys., 204, 337 (1996); A. Pohorille and M. A. Wilson, J. Chem. Phys., 104, 3760 (1996); C. Chipot, M. A. Wilson and A. Pohorille, J. Phys. Chem. B, 101, 782 (1997).
28. W. Guba, R. Haessner, G. Breipohl, S. Henke, J. Knolle, V. Sandagada and H. Kassler, J. Am. Chem. Soc., 116, 7532 (1994); W. Guba and H. Kessler, J. Phys. Chem., 98, 23 (1994); A. Pohorille, P. Cieplak and M. A. Wilson. Chem. Phys., 204, 337 (1996); A. Pohorille and M. A. Wilson, J. Chem. Phys., 104, 3760 (1996); C. Chipot, M. A. Wilson and A. Pohorille, J. Phys. Chem. B, 101, 782 (1997).
29. W. Guba, R. Haessner, G. Breipohl, S. Henke, J. Knolle, V. Sandagada and H. Kassler, J. Am. Chem. Soc., 116, 7532 (1994); W. Guba and H. Kessler, J. Phys. Chem., 98, 23 (1994); A. Pohorille, P. Cieplak and M. A. Wilson. Chem. Phys., 204, 337 (1996); A. Pohorille and M. A. Wilson, J. Chem. Phys., 104, 3760 (1996); C. Chipot, M. A. Wilson and A. Pohorille, J. Phys. Chem. B, 101, 782 (1997).
30. I. Benjamin, J. Chem. Phys., 96, 577 (1992); I. Benjamin, Acc. Chem. Res., 28, 233 (1995); G. M. Torrie and J. P. Valleau, J. Electroanal. Chem., 106, 69 (1986); I. Benjamin, Chem. Rev., 96, 1449 (1996).
31. I. Benjamin, J. Chem. Phys., 96, 577 (1992); I. Benjamin, Acc. Chem. Res., 28, 233 (1995); G. M. Torrie and J. P. Valleau, J. Electroanal. Chem., 106, 69 (1986); I. Benjamin, Chem. Rev., 96, 1449 (1996).
32. I. Benjamin, J. Chem. Phys., 96, 577 (1992); I. Benjamin, Acc. Chem. Res., 28, 233 (1995); G. M. Torrie and J. P. Valleau, J. Electroanal. Chem., 106, 69 (1986); I. Benjamin, Chem. Rev., 96, 1449 (1996).
33. I. Benjamin, J. Chem. Phys., 96, 577 (1992); I. Benjamin, Acc. Chem. Res., 28, 233 (1995); G. M. Torrie and J. P. Valleau, J. Electroanal. Chem., 106, 69 (1986); I. Benjamin, Chem. Rev., 96, 1449 (1996).
34. T.-M. Chang and L. Dang, J. Phys. Chem. B. 101, 10518 (1997).
35. G. Wipff, E. Engler, P. Guilbaud, M. Lauterbach, L. Troxler and A. Varnek, New J. Chem., 20, 403 (1996).
36. M. Lauterbach and G. Wipff, in "Physical Supramolecular Chemistry", ed. L. Echegoyen and A. Kaifer, pp. 65-102, Kluwer Academic Publishers, Dordrecht, 1996: G. Wipff and M. Lauterbach, Supramol. Chem., 6, 187 (1995).
37. M. Lauterbach and G. Wipff, in "Physical Supramolecular Chemistry", ed. L. Echegoyen and A. Kaifer, pp. 65-102, Kluwer Academic Publishers, Dordrecht, 1996: G. Wipff and M. Lauterbach, Supramol. Chem., 6, 187 (1995).
38. A. Varnek, L. Troxler and G. Wipff, Chem. Eur. J., 3, 552 (1997).
39. P. Guilbaud and G. Wipff, New J. Chem., 20, 631 (1996).
40. P. Beudaert, V. Lamare, J.-F. Dozol, L. Troxler and G. Wipff, Solvent Extr. Ion Exchange, in press.
41. a) M. Lauterbach, Thesis, Université Louis Pasteur, Strasbourg, 1997.
42. b) M. Lauterbach, E. Engler, N. Muzet, L. Troxler, G. Wipff, J. Phys. Chem. B, 102, 245 (1998).
43. C. J. Pedersen, Fed. Proc. Fed. Am. Soc. Expl. Biol., 27, 1305 (1968).
44. G. Wipff, P. Weiner and P. A. Kollman, J. Am. Chem. Soc., 104, 3249 (1982).
45. P. K. Weiner, S. J. Profeta, G. Wipff, T. Havel, I. D. Kuntz, R. Langridge and P. A. Kollman, Tetrahedron, 39, 1113 (1983); Y. Sun and P. A. Kollman, J. Comput. Chem., 12, 33 (1992).
46. P. K. Weiner, S. J. Profeta, G. Wipff, T. Havel, I. D. Kuntz, R. Langridge and P. A. Kollman, Tetrahedron, 39, 1113 (1983); Y. Sun and P. A. Kollman, J. Comput. Chem., 12, 33 (1992).
47. M. Billeter, A. E. Howard, I. D. Kuntz and P. A. Kollman, J. Am. Chem. Soc., 110, 8385 (1988); B. Jagannadh, A. C. Kunwar, R. P. Thangavelu and E. Osawa, J. Phys. Chem., 100, 14339 (1996).
48. M. Billeter, A. E. Howard, I. D. Kuntz and P. A. Kollman, J. Am. Chem. Soc., 110, 8385 (1988); B. Jagannadh, A. C. Kunwar, R. P. Thangavelu and E. Osawa, J. Phys. Chem., 100, 14339 (1996).
49. G. Ranghino, S. Romano, J. M. Lehn and G. Wipff, J. Am. Chem. Soc., 107, 7873 (1985).
50. T. P. Straatsma and J. A. McCammon, J. Chem. Phys., 91, 3631 (1989).
51. L. Troxler and G. Wipff, J. Am. Chem. Soc., 116, 1468 (1994).
52. F. T. H. Leuwerink and W. J. Briels, J. Phys. Chem. B, 101, 1024 (1997).
53. Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 95, 10781 (1991); F. T. H. Leuwerink and W. J. Briels, J. Chem. Phys., 103, 4637 (1995).
54. Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 95, 10781 (1991); F. T. H. Leuwerink and W. J. Briels, J. Chem. Phys., 103, 4637 (1995).
55. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
56. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
57. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
58. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
59. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
60. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
61. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
62. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
63. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
64. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
65. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
66. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
67. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
68. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
69. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
70. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
71. D. Gehin, P. A.Kollman and G. Wipff, J. Am. Chem. Soc., 111, 3011 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 96, 6410 (1992): B. Hay. J. Am. Chem. Soc., 116, 6316 (1994); F. T. H. Leuwerink, S. Harkema, W. J. Briels and D. Feil, J. Comput. Chem., 14, 899 (1993); Y. Sun and P. A. Kollman, J. Am. Chem. Soc., 117, 3599 (1995); L. X. Dang and P. A. Kollman, J. Am. Chem. Soc., 112, 5716 (1990); L. X. Dang and P. A. Kollman, J. Phys. Chem., 99, 55 (1995); P. D. J. Grootenhuis and P. A. Kollman, J. Am. Chem. Soc., 111, 2152 (1989); Y. L. Ha and A. K. Chakraborty, J. Phys. Chem., 97, 11291 (1993); P. A. Kollman and Y. X. Sun, J. Am. Chem. Soc., 117, 3599 (1995); P. A. Kollman, D. A. Pearlman and P. Cieplak, J. Chem. Phys., 101, 627 (1994); M. H. Mazor, J. A. Mc Cammon and T. P. Lybrand, J. Am. Chem. Soc., 111, 55 (1989); M. H. Mazor, J. A. McCammon and T. P. Lybrand, J. Am. Chem. Soc., 112, 4411 (1990); J. V. van Eerden, S. Harkema and D. Feil, J. Phys. Chem., 92, 5076 (1988); T. J. Marrone, D. S. Hartsough and K. M. Merz Jr, J. Phys. Chem., 98, 1341 (1994); T. Kowall and A. Geiger, J. Phys. Chem., 99, 5240 (1995); L. Dang, J. Am. Chem. Soc., 117, 6954 (1995).
72. E. D. Glendening, D. Feller and M. A. Thompson, J. Am. Chem. Soc., 116, 10657 (1994); M. A. Thompson, E. D. Glendening and D. Feller, J. Am. Chem. Soc., 116, 10465 (1994); D. Feller, J. Phys. Chem., 101, 2723 (1997); D. Feller, M. A. Thompson and R. A. Kendall, J. Phys. Chem. A, 101, 7292 (1997); M. J. Wilson, R. A. Pethrick, D. Pugh and S. Islam, J. Chem. Soc. Faraday Trans., 93, 2097 (1997).
73. E. D. Glendening, D. Feller and M. A. Thompson, J. Am. Chem. Soc., 116, 10657 (1994); M. A. Thompson, E. D. Glendening and D. Feller, J. Am. Chem. Soc., 116, 10465 (1994); D. Feller, J. Phys. Chem., 101, 2723 (1997); D. Feller, M. A. Thompson and R. A. Kendall, J. Phys. Chem. A, 101, 7292 (1997); M. J. Wilson, R. A. Pethrick, D. Pugh and S. Islam, J. Chem. Soc. Faraday Trans., 93, 2097 (1997).
74. E. D. Glendening, D. Feller and M. A. Thompson, J. Am. Chem. Soc., 116, 10657 (1994); M. A. Thompson, E. D. Glendening and D. Feller, J. Am. Chem. Soc., 116, 10465 (1994); D. Feller, J. Phys. Chem., 101, 2723 (1997); D. Feller, M. A. Thompson and R. A. Kendall, J. Phys. Chem. A, 101, 7292 (1997); M. J. Wilson, R. A. Pethrick, D. Pugh and S. Islam, J. Chem. Soc. Faraday Trans., 93, 2097 (1997).
75. E. D. Glendening, D. Feller and M. A. Thompson, J. Am. Chem. Soc., 116, 10657 (1994); M. A. Thompson, E. D. Glendening and D. Feller, J. Am. Chem. Soc., 116, 10465 (1994); D. Feller, J. Phys. Chem., 101, 2723 (1997); D. Feller, M. A. Thompson and R. A. Kendall, J. Phys. Chem. A, 101, 7292 (1997); M. J. Wilson, R. A. Pethrick, D. Pugh and S. Islam, J. Chem. Soc. Faraday Trans., 93, 2097 (1997).
76. E. D. Glendening, D. Feller and M. A. Thompson, J. Am. Chem. Soc., 116, 10657 (1994); M. A. Thompson, E. D. Glendening and D. Feller, J. Am. Chem. Soc., 116, 10465 (1994); D. Feller, J. Phys. Chem., 101, 2723 (1997); D. Feller, M. A. Thompson and R. A. Kendall, J. Phys. Chem. A, 101, 7292 (1997); M. J. Wilson, R. A. Pethrick, D. Pugh and S. Islam, J. Chem. Soc. Faraday Trans., 93, 2097 (1997).
77. D. A. Pearlman, D. A. Case, J. C. Cadwell, W. S. Ross, T. E. Cheatham III, D. M. Ferguson, G. L. Seibel, U. C. Singh, P. K. Weiner and P. A. Kollman, AMBER4.1, San Francisco, University of California, 1995.
78. S. J. Weiner, P. A. Kollman, D. T. Nguyen and D. A. Case, J. Comput. Chem., 7, 230 (1986).
79. G. Wipff and L. Troxler, in "1st European Conference on Computational Chemistry", Nancy, ed. F. Bernardi and J.-L. Rivail, Vol. 330, pp. 325-336, AIP Press, Woodbury, 1995.
80. W. L. Jorgensen, J. Chandrasekhar and J. D. Madura, J. Chem. Phys., 79, 926 (1983).
81. W. L. Jorgensen, J. M. Briggs and M. L. Contreras, J. Phys. Chem., 94, 1683 (1990).
82. M. P. Allen and D. J. Tildesley, "Computer Simulation of Liquids". Clarendon Press, Oxford, 1987.
83. J. A. Riddick, W. B. Bunger and T. K. Sakano, "Organic Solvents: Physical Properties and Methods of Purification", Wiley, New York, 1986.
84. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and A. DiNola, J. Chem. Phys., 81, 3684 (1984).
85. E. Engler and G. Wipff, unpublished.
86. E. Engler and G. Wipff, in "Crystallography of Supramolecular Compounds", ed. G. Tsoucaris, pp. 471-476, Kluwer, Dordrecht, 1996.
87. Y. Marcus. "Ion Solvation", Wiley, Chichester, 1985.
88. L. Troxler, G. Wipff and J. Harrowfield, Submitted for publication.
89. J. E. Randles, Discuss. Faraday Sac., 24, 194 (1957).
90. P. R. Danesi, in "Principles and Practices of Solvent Extraction", ed. J. Rydberg, C. Musikas and G. R. Choppin, Chap. 5, pp. 157-207, Dekker, New York, 1992.
91. P. R. Danesi, R. Chirizia and C. F. Coleman, in "Critical Reviews in Analytical Chemistry", ed. B. Campbell, Vol. 10. p. 1, CRC Press, Boca Raton, 1980.
92. A. N. Popov, in "The Interface Structure and Electrochemical Processes at the Boundary between Two Immiscible Liquids", ed. V. E. Kazarinov, pp. 179-205, Springer Verlag, Berline, 1987.
93. Z. Yoshida and S. Kihara, J. Electroanal. Chem., 227, 171 (1987); J. Cross, "Non-Ionic Surfactants. Chemical Analysis", Dekker, New York, 1987.
94. Z. Yoshida and S. Kihara, J. Electroanal. Chem., 227, 171 (1987); J. Cross, "Non-Ionic Surfactants. Chemical Analysis", Dekker, New York, 1987.
95. G. F. Vandegrift and W. H. Delphin, J. Inorg. Nucl. Chem., 42, 1359 (1980).
96. P. D. Beattie, A. Delay and H. H. Girault, Electrochim. Acta, 40, 2961 (1995).
97. T. M. Fyles, J. Membr. Sci., 24, 229 (1985). See also ref. 61.
98. N. H. Sagert, W. Lee and M. J. Quinn, Can. J. Chem., 57, 1218 (1979).
99. D. T. Cramb and S. C. Wallace, J. Phys. Chem. B. 101, 2741 (1997).
100. A. Varnek and G. Wipff, J. Comput. Chem., 17, 1520 (1996);
101. A. Varnek and G. Wipff, J. Mol. Struct. (THEOCHEM), 363, 67 (1996); A. Varnek, C. Sirlin and G. Wipff, in "Crystallography of Supramolecular Compounds", ed. G. Tsoucaris, p. 67, Kluwer, Dordrecht, 1995.
102. A. Varnek and G. Wipff, J. Mol. Struct. (THEOCHEM), 363, 67 (1996); A. Varnek, C. Sirlin and G. Wipff, in "Crystallography of Supramolecular Compounds", ed. G. Tsoucaris, p. 67, Kluwer, Dordrecht, 1995.
103. H. Watarai, M. Gotoh and N. Gotoh, Bull. Chem. Soc. Jpn., 70, 957 (1997).
104. P. R. Danesi, R. Chiarizia, M. Pizzichini and A. Saltelli, J. Inorg. Nucl. Chem., 40, 1119 (1978).
105. E. Chifu, Z. Andrei and M. Tomoaia, Anal. Chim. [Rome], 64, 869 (1974); M. Tomoaia, Z. Andrei and E. Chifu, Rev. Raum. Chim., 18, 1547 (1973).
106. E. Chifu, Z. Andrei and M. Tomoaia, Anal. Chim. [Rome], 64, 869 (1974); M. Tomoaia, Z. Andrei and E. Chifu, Rev. Raum. Chim., 18, 1547 (1973).
107. M. Carlà, C. M. C. Gambi and P. Baglioni, J. Phys. Chem., 100, 11067 (1996).
108. B. A. Moyer, in "Supramolecular Chemistry. Molecular Recognition: Receptors for Cationic Guests", ed. J. L. Atwood, J. E. D. Davies, D. D. McNicol, F. Vögtle and J.-M. Lehn, Vol. 1, p. 325, Pergamon Press, Oxford, 1996.
109. H. Watarai, Tr. Anal. Chem., 12, 313 (1993).
110. T. M. Fyles, J. Chem. Soc., Faraday Trans. 1, 82, 617 (1986).
111. Y. Ishikawa, T. Kunitake, T. Matsuda, T. Otsuka and S. Shinkai, J. Chem. Soc. Chem. Commun., 1989, 736 (1989); L. Dei, A. Casnati, P. Lo Nostro, A. Pochini, R. Ungaro and P. Baglioni, Langmuir, 12, 1589 (1996): P. Lo Nostro, A. Casnati, L. Bossoletti, L. Dei and P. Baglioni, Colloids Surfaces A. 116, 203 (1996); L. Dei, A. Casnati, P. Lo Nostro and P. Baglioni, Langmuir, 11, 1268 (1995).
112. Y. Ishikawa, T. Kunitake, T. Matsuda, T. Otsuka and S. Shinkai, J. Chem. Soc. Chem. Commun., 1989, 736 (1989); L. Dei, A. Casnati, P. Lo Nostro, A. Pochini, R. Ungaro and P. Baglioni, Langmuir, 12, 1589 (1996): P. Lo Nostro, A. Casnati, L. Bossoletti, L. Dei and P. Baglioni, Colloids Surfaces A. 116, 203 (1996); L. Dei, A. Casnati, P. Lo Nostro and P. Baglioni, Langmuir, 11, 1268 (1995).
113. Y. Ishikawa, T. Kunitake, T. Matsuda, T. Otsuka and S. Shinkai, J. Chem. Soc. Chem. Commun., 1989, 736 (1989); L. Dei, A. Casnati, P. Lo Nostro, A. Pochini, R. Ungaro and P. Baglioni, Langmuir, 12, 1589 (1996): P. Lo Nostro, A. Casnati, L. Bossoletti, L. Dei and P. Baglioni, Colloids Surfaces A. 116, 203 (1996); L. Dei, A. Casnati, P. Lo Nostro and P. Baglioni, Langmuir, 11, 1268 (1995).
114. Y. Ishikawa, T. Kunitake, T. Matsuda, T. Otsuka and S. Shinkai, J. Chem. Soc. Chem. Commun., 1989, 736 (1989); L. Dei, A. Casnati, P. Lo Nostro, A. Pochini, R. Ungaro and P. Baglioni, Langmuir, 12, 1589 (1996): P. Lo Nostro, A. Casnati, L. Bossoletti, L. Dei and P. Baglioni, Colloids Surfaces A. 116, 203 (1996); L. Dei, A. Casnati, P. Lo Nostro and P. Baglioni, Langmuir, 11, 1268 (1995).
115. R. L. Bruening, R. M. Izatt and J. S. Bradshaw, in "Cation Binding by Macrocycles. Complexation of Cationic Species by Crown Ethers", pp. 111-132, Dekker, New York and Basel, 1990; J. D. Lamb, J. J. Christensen, S. R. Izatt, K. Bedke, M. S. Astin and R. M. Izatt, J. Am. Chem. Soc., 102, 3399 (1980); J. D. Lamb, R. M. Izatt and J. J. Christensen, in "Progress in Macrocylic Chemistry", ed. R. Izatt and J. J. Christensen, Vol. 2. p. 42, Wiley, New York, 1981; R. M. Izatt, G. A. Clark, J. S. Bradshaw, J. D. Lamb and J. J. Christensen, Separation Purification Methods. 15, 21 (1986); U. Olsher, M. G. Hankins, Y. D. Kim and R. A. Bartsch, J. Am. Chem. Soc., 115, 3370 (1993); B. A. Moyer and Y. Sun, Principles of Solvent Extraction of Alkali Metal Ion, 13, 295 (1997).
116. R. L. Bruening, R. M. Izatt and J. S. Bradshaw, in "Cation Binding by Macrocycles. Complexation of Cationic Species by Crown Ethers", pp. 111-132, Dekker, New York and Basel, 1990; J. D. Lamb, J. J. Christensen, S. R. Izatt, K. Bedke, M. S. Astin and R. M. Izatt, J. Am. Chem. Soc., 102, 3399 (1980); J. D. Lamb, R. M. Izatt and J. J. Christensen, in "Progress in Macrocylic Chemistry", ed. R. Izatt and J. J. Christensen, Vol. 2. p. 42, Wiley, New York, 1981; R. M. Izatt, G. A. Clark, J. S. Bradshaw, J. D. Lamb and J. J. Christensen, Separation Purification Methods. 15, 21 (1986); U. Olsher, M. G. Hankins, Y. D. Kim and R. A. Bartsch, J. Am. Chem. Soc., 115, 3370 (1993); B. A. Moyer and Y. Sun, Principles of Solvent Extraction of Alkali Metal Ion, 13, 295 (1997).
117. R. L. Bruening, R. M. Izatt and J. S. Bradshaw, in "Cation Binding by Macrocycles. Complexation of Cationic Species by Crown Ethers", pp. 111-132, Dekker, New York and Basel, 1990; J. D. Lamb, J. J. Christensen, S. R. Izatt, K. Bedke, M. S. Astin and R. M. Izatt, J. Am. Chem. Soc., 102, 3399 (1980); J. D. Lamb, R. M. Izatt and J. J. Christensen, in "Progress in Macrocylic Chemistry", ed. R. Izatt and J. J. Christensen, Vol. 2. p. 42, Wiley, New York, 1981; R. M. Izatt, G. A. Clark, J. S. Bradshaw, J. D. Lamb and J. J. Christensen, Separation Purification Methods. 15, 21 (1986); U. Olsher, M. G. Hankins, Y. D. Kim and R. A. Bartsch, J. Am. Chem. Soc., 115, 3370 (1993); B. A. Moyer and Y. Sun, Principles of Solvent Extraction of Alkali Metal Ion, 13, 295 (1997).
118. R. L. Bruening, R. M. Izatt and J. S. Bradshaw, in "Cation Binding by Macrocycles. Complexation of Cationic Species by Crown Ethers", pp. 111-132, Dekker, New York and Basel, 1990; J. D. Lamb, J. J. Christensen, S. R. Izatt, K. Bedke, M. S. Astin and R. M. Izatt, J. Am. Chem. Soc., 102, 3399 (1980); J. D. Lamb, R. M. Izatt and J. J. Christensen, in "Progress in Macrocylic Chemistry", ed. R. Izatt and J. J. Christensen, Vol. 2. p. 42, Wiley, New York, 1981; R. M. Izatt, G. A. Clark, J. S. Bradshaw, J. D. Lamb and J. J. Christensen, Separation Purification Methods. 15, 21 (1986); U. Olsher, M. G. Hankins, Y. D. Kim and R. A. Bartsch, J. Am. Chem. Soc., 115, 3370 (1993); B. A. Moyer and Y. Sun, Principles of Solvent Extraction of Alkali Metal Ion, 13, 295 (1997).
119. R. L. Bruening, R. M. Izatt and J. S. Bradshaw, in "Cation Binding by Macrocycles. Complexation of Cationic Species by Crown Ethers", pp. 111-132, Dekker, New York and Basel, 1990; J. D. Lamb, J. J. Christensen, S. R. Izatt, K. Bedke, M. S. Astin and R. M. Izatt, J. Am. Chem. Soc., 102, 3399 (1980); J. D. Lamb, R. M. Izatt and J. J. Christensen, in "Progress in Macrocylic Chemistry", ed. R. Izatt and J. J. Christensen, Vol. 2. p. 42, Wiley, New York, 1981; R. M. Izatt, G. A. Clark, J. S. Bradshaw, J. D. Lamb and J. J. Christensen, Separation Purification Methods. 15, 21 (1986); U. Olsher, M. G. Hankins, Y. D. Kim and R. A. Bartsch, J. Am. Chem. Soc., 115, 3370 (1993); B. A. Moyer and Y. Sun, Principles of Solvent Extraction of Alkali Metal Ion, 13, 295 (1997).
120. R. L. Bruening, R. M. Izatt and J. S. Bradshaw, in "Cation Binding by Macrocycles. Complexation of Cationic Species by Crown Ethers", pp. 111-132, Dekker, New York and Basel, 1990; J. D. Lamb, J. J. Christensen, S. R. Izatt, K. Bedke, M. S. Astin and R. M. Izatt, J. Am. Chem. Soc., 102, 3399 (1980); J. D. Lamb, R. M. Izatt and J. J. Christensen, in "Progress in Macrocylic Chemistry", ed. R. Izatt and J. J. Christensen, Vol. 2. p. 42, Wiley, New York, 1981; R. M. Izatt, G. A. Clark, J. S. Bradshaw, J. D. Lamb and J. J. Christensen, Separation Purification Methods. 15, 21 (1986); U. Olsher, M. G. Hankins, Y. D. Kim and R. A. Bartsch, J. Am. Chem. Soc., 115, 3370 (1993); B. A. Moyer and Y. Sun, Principles of Solvent Extraction of Alkali Metal Ion, 13, 295 (1997).
121. K. E. Koenig, G. M. Lein, P. Stuckler, T. Kaneda and D. J. Cram, J. Am. Chem. Soc., 101, 3553 (1979);
122. G. D. Beresford and F. Stoddart, Tetrahedron Lett., 21, 867 (1980);
123. Y. Hasegawa and H. Date, Solvent Extra. Ion Exchange. 6, 431 (1988).
124. D. F. Evans, J. B. Evans, R. Sen and G. G. Warr, J. Phys. Chem., 92, 784 (1988).
125. K. J. Schweighofer and I. Benjamin, J. Phys. Chem., 99, 9974 (1995).
126. F. Hofmeister, Naunyn-Schmiedebergs Archiv für Experimentelle Pathologie und Pharmakologie, 24, 247 (1888).
127. K. D. Collins and M. W. Washabaugh, Quater. Rev. Biophys., 18, 323 (1985).
128. Y. Marcus and A. S. Kertes, "Ion Exchange and Solvent Extraction of Metal Complexes". Wiley Interscience, Chichester, 1969.
129. F. Berny and G. Wipff, unpublished results. F. Berny, DEA, Université Louis Pasteur, Strasbourg, 1997.
130. F. Berny and G. Wipff, unpublished results. F. Berny, DEA, Université Louis Pasteur, Strasbourg, 1997.
131. C. Musikas, in "Acitinide/Lanthanide Separations", ed. G. R. Choppin, J. D. Navratil and W. W. Schulz, p. 19, World Scientific Press, Singapore, 1985.
132. G. R. Choppin and K. L. Nash, Radiochim. Acta, 70/71, 225 (1995); J. N. Nathur, Solvent Extra. Ion Exchange, 1, 349 (1983).
133. G. R. Choppin and K. L. Nash, Radiochim. Acta, 70/71, 225 (1995); J. N. Nathur, Solvent Extra. Ion Exchange, 1, 349 (1983).
134. A. M. Rozen, J. Radioanal. Nucl. Chem., Articles, 143, 337 (1990); I. Natatou, M. Burgard, Z. Asfari and J. Vicens, J. Incl. Phenom. Mol. Recogn. Chem., 22, 107 (1995); H. Watarai, K. Sasaki, K. Takahashi and J. Murakami, Talanta, 42, 1691 (1995).
135. A. M. Rozen, J. Radioanal. Nucl. Chem., Articles, 143, 337 (1990); I. Natatou, M. Burgard, Z. Asfari and J. Vicens, J. Incl. Phenom. Mol. Recogn. Chem., 22, 107 (1995); H. Watarai, K. Sasaki, K. Takahashi and J. Murakami, Talanta, 42, 1691 (1995).
136. A. M. Rozen, J. Radioanal. Nucl. Chem., Articles, 143, 337 (1990); I. Natatou, M. Burgard, Z. Asfari and J. Vicens, J. Incl. Phenom. Mol. Recogn. Chem., 22, 107 (1995); H. Watarai, K. Sasaki, K. Takahashi and J. Murakami, Talanta, 42, 1691 (1995).
137. V. P. Sokhan and D. J. Tildesley, Faraday Discuss., 104, 193 (1996).
138. P. A. Kollman, C. Chipot, C. Millot and B. Maigret, J. Chem. Phys., 101, 7953 (1994); B. A. Luty, I. G. Tironi and W. F. van Gunsteren, J. Chem. Phys., 103, 3014 (1995); B. A. Luty and W. F. van Gunsteren, J. Phys. Chem., 100, 2581 (1996); P. E. Smith and W. F. van Gunsteren, in "Computer Simulations of Biomolecular Systems", ed. W. F. van Gunsteren, P. K. Weiner and A. J. Wilkinson, Vol. 2, p. 182, ESCOM, Leiden, 1993; A. Warshel and S. T. Russell, Quart. Rev. Biophys., 17, 283 (1984); M. Schaefer and M. Karplus, J. Phys. Chem., 100, 1578 (1996).
139. P. A. Kollman, C. Chipot, C. Millot and B. Maigret, J. Chem. Phys., 101, 7953 (1994); B. A. Luty, I. G. Tironi and W. F. van Gunsteren, J. Chem. Phys., 103, 3014 (1995); B. A. Luty and W. F. van Gunsteren, J. Phys. Chem., 100, 2581 (1996); P. E. Smith and W. F. van Gunsteren, in "Computer Simulations of Biomolecular Systems", ed. W. F. van Gunsteren, P. K. Weiner and A. J. Wilkinson, Vol. 2, p. 182, ESCOM, Leiden, 1993; A. Warshel and S. T. Russell, Quart. Rev. Biophys., 17, 283 (1984); M. Schaefer and M. Karplus, J. Phys. Chem., 100, 1578 (1996).
140. P. A. Kollman, C. Chipot, C. Millot and B. Maigret, J. Chem. Phys., 101, 7953 (1994); B. A. Luty, I. G. Tironi and W. F. van Gunsteren, J. Chem. Phys., 103, 3014 (1995); B. A. Luty and W. F. van Gunsteren, J. Phys. Chem., 100, 2581 (1996); P. E. Smith and W. F. van Gunsteren, in "Computer Simulations of Biomolecular Systems", ed. W. F. van Gunsteren, P. K. Weiner and A. J. Wilkinson, Vol. 2, p. 182, ESCOM, Leiden, 1993; A. Warshel and S. T. Russell, Quart. Rev. Biophys., 17, 283 (1984); M. Schaefer and M. Karplus, J. Phys. Chem., 100, 1578 (1996).
141. P. A. Kollman, C. Chipot, C. Millot and B. Maigret, J. Chem. Phys., 101, 7953 (1994); B. A. Luty, I. G. Tironi and W. F. van Gunsteren, J. Chem. Phys., 103, 3014 (1995); B. A. Luty and W. F. van Gunsteren, J. Phys. Chem., 100, 2581 (1996); P. E. Smith and W. F. van Gunsteren, in "Computer Simulations of Biomolecular Systems", ed. W. F. van Gunsteren, P. K. Weiner and A. J. Wilkinson, Vol. 2, p. 182, ESCOM, Leiden, 1993; A. Warshel and S. T. Russell, Quart. Rev. Biophys., 17, 283 (1984); M. Schaefer and M. Karplus, J. Phys. Chem., 100, 1578 (1996).
142. P. A. Kollman, C. Chipot, C. Millot and B. Maigret, J. Chem. Phys., 101, 7953 (1994); B. A. Luty, I. G. Tironi and W. F. van Gunsteren, J. Chem. Phys., 103, 3014 (1995); B. A. Luty and W. F. van Gunsteren, J. Phys. Chem., 100, 2581 (1996); P. E. Smith and W. F. van Gunsteren, in "Computer Simulations of Biomolecular Systems", ed. W. F. van Gunsteren, P. K. Weiner and A. J. Wilkinson, Vol. 2, p. 182, ESCOM, Leiden, 1993; A. Warshel and S. T. Russell, Quart. Rev. Biophys., 17, 283 (1984); M. Schaefer and M. Karplus, J. Phys. Chem., 100, 1578 (1996).
143. P. A. Kollman, C. Chipot, C. Millot and B. Maigret, J. Chem. Phys., 101, 7953 (1994); B. A. Luty, I. G. Tironi and W. F. van Gunsteren, J. Chem. Phys., 103, 3014 (1995); B. A. Luty and W. F. van Gunsteren, J. Phys. Chem., 100, 2581 (1996); P. E. Smith and W. F. van Gunsteren, in "Computer Simulations of Biomolecular Systems", ed. W. F. van Gunsteren, P. K. Weiner and A. J. Wilkinson, Vol. 2, p. 182, ESCOM, Leiden, 1993; A. Warshel and S. T. Russell, Quart. Rev. Biophys., 17, 283 (1984); M. Schaefer and M. Karplus, J. Phys. Chem., 100, 1578 (1996).
144. N. Muzet and G. Wipff, unpublished results.
145. B. Y. Galkin et al., in Proceedings, International Solvent Extraction Conference, Moscow, USSR, 19-24 July 1988, pp. 215 - 218; W. Schulz and L. Bray, Sep. Sci. Technol., 22, 191 (1987).
146. B. Y. Galkin et al., in Proceedings, International Solvent Extraction Conference, Moscow, USSR, 19-24 July 1988, pp. 215 - 218; W. Schulz and L. Bray, Sep. Sci. Technol., 22, 191 (1987).