Computational study of room temperature molten salts composed by 1-alkyl-3-methylimidazolium cations - Force-field proposal and validation

Journal of Physical Chemistry B

Volumn 106, Issue 51, 2002, Pages 13344-13351

  De Andrade, Jones ^a   Böes, Elvis S ^a   Stassen, Hubert ^a  

^a FEDERAL UNIVERSITY OF RIO GRANDE DO SUL   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ETHYL METHYLIMIDAZOLIUM; IONIC LIQUIDS; MOLTEN SALTS; N BUTYL METHYLIMIDAZOLIUM; TETRACHLORALUMINATE; TETRAFLUOROBORATE;

ALUMINUM COMPOUNDS; CALCULATIONS; COMPUTER SIMULATION; CURRENT DENSITY; DIFFUSION; FLUORINE COMPOUNDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; MOLTEN MATERIALS; POSITIVE IONS; SALTS;

AROMATIC COMPOUNDS;

EID: 0037180858     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0216629     Document Type: Article

References (48)

1. Bolm, C.; Beckmann, O.; Dabard, A. O. G. Angew. Chem. 1999, 111, 957
2. Bolm, C.; Beckmann, O.; Dabard, A. O. G. Angew. Chem., Int. Ed. Engl. 1999, 38, 907.
3. Kaupp, G. Angew. Chem. 1994, 106, 1519
4. Kaupp, G. Angew. Chem., Int. Ed. Engl. 1994, 33, 1452.
5. Jessp, P. G.; Ikariya, T.; Noyori, R. Chem. Rev. 1999, 99, 475.
6. Fish, R. H. Chem. Eur. J. 1999, 5, 1677.
7. Dupont, J.; Consorti, C. S.; Spencer, J. J. Braz. Chem. Soc. 2000, 11, 337.
8. Suarez, P. A. Z.; Einloft, S.; Dullius, J. E. L.; de Souza, R. F.; Dupont, J. J. Chim. Phys. 1998, 95, 1626.
9. Welton, T. Chem. Rev. 1999, 99, 2071.
10. Wasserscheid, P.; Keim, W. Angew. Chem., Int. Ed. 2000, 39, 3772.
11. Takahashi, S.; Curtiss, L. A.; Gosztola, D.; Koura, N.; Saboungi, M.-L. Inorg. Chem. 1995, 34, 2990.
12. Takahashi, S.; Suzuya, K.; Kohara, S.; Koura, N.; Curtiss, L. A.; Saboungi, M.-L. Z. Phys. Chem. 1999, 209, 209.
13. Dymek, C. J., Jr.; Stewart, J. J. P. Inorg. Chem. 1989, 28, 1472.
14. Wilkes, S. J.; Lewisky, J. A.; Wilson, R. A.; Hussey, C. L. Inorg. Chem. 1982, 21, 1263.
15. Meng, Z.; Dölle, A.; Carper, W. R. J. Mol. Struct. (THEOCHEM) 2002, 585, 119.
16. Hanke, C. G.; Price, S. L.; Lynden-Bell, R. M. Mol. Phys. 2001, 99, 801.
17. de Andrade, J.; Böes, E. S.; Stassen, H. J. Phys. Chem. B 2002, 106, 3546.
18. Hanke, C. G.; Atamas, N. A.; Lynden-Bell, R. M. Green Chem. 2002, 4, 107.
19. Shah, J. K.; Brennecke, J. F.; Maginn, E. J. Green Chem. 2002, 4, 112.
20. Elaiwi, A.; Hitchcock, P. B.; Seddon, K. R.; Srinivasan, N.; Tan, Y.-M.; Welton, T.; Zora, J. A. J. Chem. Soc., Dalton 1995, 3467.
21. Dupont, J.; Suarez, P. A. Z.; de Souza, R. F.; Burrow, R. A.; Kintzinger, J.-P. Chem. Eur. J. 2000, 6, 2377.
22. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
23. Fox, T.; Kollman, P. A. J. Phys. Chem. B 1998, 102, 8070.
24. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Clarendon Press: Oxford, 1987.
25. Gough, C. A.; DeBolt, S. E.; Kollman, P. A. J. Comput. Chem. 1992, 13, 963.
26. Mayo, S. L.; Olafson, B. D.; Goddard, W. A., III. J. Phys. Chem. 1990, 94, 8897.
27. Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269.
28. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
29. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213
30. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
31. Case, D. A.; Pearlman, D. A.; Caldwell, J. W.; Cheatham, T. E. III; Ross, W. S.; Simmerling, C. L.; Darden, R. A.; Merz, K. M.; Stanton, R. V.; Cheng, A. L.; Vincent, J. J.; Crowley, M.; Tsui, V.; Radmer, R. J.; Duan, Y.; Pitera, J.; Massova, I.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 6; University of California: San Francisco, CA, 1999.
32. Pappu, R. V.; Hart, R. K.; Ponder, J. W. J. Phys. Chem. B 1998, 102, 9725.
33. Dudek, M. J.; Ramnarayan, K.; Ponder, J. W. J. Comput. Chem. 1998, 19, 548.
34. Gordon, C. M.; Holbrey, J. D.; Kennedy, A. R.; Seddon, K. R. J. Mater. Chem. 1998, 8, 2627.
35. Campbell, J. L. E.; Johnson, K. E.; Torkel, J. R. Inorg. Org. 1994, 33, 3340.
36. Hagiwara, R.; Ito, Y. J. Fluor. Chem. 2000, 105, 221.
37. Lyubartsev, A. P.; Laaksonen, A. Comput. Phys. Comm. 2000, 128, 565.
38. Martyna, G. J.; Tuckerman, M. E.; Tobias, D. J.; Klein, M. L. Mol. Phys. 1996, 87, 1117.
39. Nosé, S. Mol. Phys. 1984, 52, 255.
40. Fannin, A. A., Jr.; Floreani, D. A.; King, L. A.; Landers, J. S.; Piersma, B. J.; Stech, D. J.; Vaughn, R. L.; Wilkes, J. S.; Williams, J. L. J. Phys. Chem. 1984, 88, 2614.
41. Tuckerman, M.; Berne, B. J. J. Chem. Phys. 1992, 97, 1990.
42. Lide, D. R., Ed. Handbook of Chemistry and Physics, 80th ed; CRC Press: Boca Raton, FL, 1999-2000.
43. Larive, C. K.; Lin, M.; Piersma, B.; Carper, W. R. J. Phys. Chem. 1995, 99, 12409.
44. 2/s as the diffusion constant for EMI cation. Additional trajectory analysis has shown that this value has been slightly overestimated in ref 10.
45. Chitra, R.; Yashonath, S. J. Phys. Chem. B 1997, 101, 5437.
46. Hughes, D. J.; Harvey, J. A. U.S. Atomic Commission-Neutron Cross Sections; McGraw-Hill: New York, 1955.
47. Tosi, M. P.; Price, D. L.; Saboungi, M. L. Annu. Rev. Phys. Chem. 1993, 44, 173.
48. Akdeniz, Z.; Tosi, M. P. Z. Naturforsch. A 1999, 54, 180.