Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl-3-methylimidazolium hexafluorophosphate

Journal of the American Chemical Society

Volumn 131, Issue 43, 2009, Pages 15825-15833

  Zhao, Wei ^a   Leroy, Frédéric ^a   Heggen, Berit ^a   Zahn, Stefan ^b   Kirchner, Barbara ^b   Balasubramanian, Sundaram ^c   Müller Plathe, Florian ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF LEIPZIG   (Germany)

^c JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

[BMIM][PF6]; ALL-ATOM MODEL; CORRELATED MOTIONS; DYNAMIC PROPERTY; EINSTEIN RELATIONS; ELECTRICAL CONDUCTIVITY; HEXAFLUOROPHOSPHATES; ION DIFFUSION COEFFICIENT; ION PAIRS; MOLECULAR DYNAMICS SIMULATIONS; ROOM TEMPERATURE IONIC LIQUIDS; ROTATIONAL MOTION; TIME-SCALES;

ELECTRIC CONDUCTIVITY; HYDROGEN BONDS; IONIZATION OF LIQUIDS; IONS; MOLECULAR DYNAMICS; SIMULATORS; TRANSPORT PROPERTIES;

IONIC LIQUIDS;

1 N BUTYL 2 METHYLIMIDAZOLIUM HEXAFLUROPHOSPHATE; IONIC LIQUID; PHOSPHATE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; ELECTRIC CONDUCTIVITY; ELECTRICITY; MOLECULAR DYNAMICS; ROOM TEMPERATURE;

EID: 70449891416     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja906337p     Document Type: Article

References (86)

1. Wasserscheid, P.; Keim, W. Angew. Chem., Int. Ed. 2000, 39, 3772.
2. Weingärtner, H. Angew. Chem., Int. Ed. 2008, 47, 654.
3. Welton, T. Chem. Rev. 1999, 99, 2071.
4. Rogers, R. D.; Seddon, K. R. Science 2003, 302, 792.
5. Lynden-Bell, R. M.; del Popolo, M. G.; Youngs, T. G. A.; Kohanoff, J.; Hanke, C. G. Acc. Chem. Res. 2007, 40, 1138.
6. Canongia Lopes, J. N.; Pádua, A. A. H. J. Phys. Chem. B 2006, 110, 3330.
7. Hu, Z.; Margulis, C. J. Acc. Chem. Res. 2007, 40, 1097.
8. Kobrak, M. N. J. Phys. Chem. B 2007, 111, 4755.
9. Köddermann, T.; Wertz, C.; Heintz, A.; Ludwig, R. ChemPhysChem 2006, 7, 1944.
10. Hunt, P. A.; Gould, I. R.; Kirchner, B. Aust. J. Chem. 2007, 60, 9.
11. Hunt, P. A.; Kirchner, B.; Welton, T. Chem.-Eur. J. 2006, 12, 6762.
12. Dupont, J. J. Braz. Chem. Soc. 2004, 15, 341.
13. Tsuzuki, S.; Tokuda, H.; Mikami, M. Phys. Chem. Chem. Phys. 2007, 9, 4780.
14. Schröder, C.; Rudas, T.; Steinhauser, O. J. Chem. Phys. 2006, 125, 244506.
15. Armstrong, J. P.; Hurst, C.; Jones, R. G.; Licence, P.; Lovelock, K. R. J.; Satterley, C. J.; Villar-Garcia, I. J. Phys. Chem. Chem. Phys. 2007, 9, 982.
16. Tubbs, J. D.; Hoffmann, M. M. J. Solution Chem. 2004, 33, 381.
17. Schrödel, S.; Annat, G.; MacFarlane, D. R.; Forsyth, M.; Buchner, M.; Hefter, G. Chem. Commun. 2006, 1748.
18. del Popolo, M. G.; Mullan, C. L.; Holbrey, J. D.; Hardacre, C.; Ballone, P. J. Am. Chem. Soc. 2008, 130, 7032.
19. Katoh, R.; Hara, M.; Tsuzuki, S. J. Phys. Chem. B 2008, 112, 15426.
20. Tokuda, H.; Ishii, K.; Susan, A. B. H.; Tsuzuki, S.; Hayamizu, K.; Watanabe, M. J. Phys. Chem. B 2006, 110, 2833.
21. Every, H. A.; Bishop, A. G.; MacFarlane, D. R.; Oraedd, G.; Forsyth, M. Phys. Chem. Chem. Phys. 2004, 6, 1758.
22. Tokuda, H.; Hayamizu, K.; Ishii, K.; Susan, A. B. H.; Watanabe, M. J. Phys. Chem. B 2004, 108, 16593.
23. Tokuda, H.; Ishii, K.; Susan, A. B. H.; Tsuzuki, S.; Hayamizu, K.; Watanabe, M. J. Phys. Chem. B 2005, 109, 6103.
24. Schröder, C.; Wakai, D.; Weingärtner, H.; Steinhauser, O. J. Chem. Phys. 2007, 126, 084511.
25. Daguenet, C.; Dyson, P. J.; Krossing, I.; Slattery, J. M.; Oleinikova, A.; Wakai, D.; Weingärtner, H. J. Phys. Chem. B 2006, 110, 12682.
26. Weingärtner, H.; Daguenet, C.; Dyson, P. J.; Krossing, I.; Slattery, J. M.; Schubert, T. J. Phys. Chem. B 2007, 111, 4775.
27. del Popolo, M. G.; Voth, G. A. J. Phys. Chem. B 2004, 108, 1744.
28. Hansen, J. P.; McDonald, I. R. Phys. Rev. A 1975, 11, 2111.
29. Atkins, P.; de Paula, J. Physical Chemistry, 8th ed.; Oxford University Press: Oxford, UK, 2006.
30. Köddermann, T.; Ludwig, R.; Paschek, D. ChemPhysChem 2008, 9, 1851.
31. de Azevedo, R. G.; Esperanca, J. M. S. S.; Szydlowski, J.; Visak, Z. P.; Pires, P. F.; R., G. H. J.; Rebelo, L. P. N. J. Chem. Thermodyn. 2005, 37, 888.
32. Borodin, O.; Smith, G. D. J. Phys. Chem. B 2006, 110, 11481.
33. Canongia Lopes, J. N.; Deschamps, J.; Pádua, A. A. H. J. Phys. Chem. B 2004, 108, 2038.
34. Canongia Lopes, J. N.; Deschamps, J.; Pádua, A. A. H. J. Phys. Chem. B 2004, 108, 11250.
35. Canongia Lopes, J. N.; Gomes, M. F. C.; Pádua, A. A. H. J. Phys. Chem. B 2006, 110, 16816.
36. Canongia Lopes, J. N.; Pádua, A. A. H. J. Phys. Chem. B 2004, 108, 16893.
37. Canongia Lopes, J. N.; Pádua, A. A. H. J. Phys. Chem. B 2006, 110, 19586.
38. del Popolo, M. G.; Kohanoff, J.; Lynden-Bell, R. M.; Pinilla, C. Acc. Chem. Res. 2007, 40, 1156.
39. Bhargava, B. L.; Balasubramanian, S. J. Am. Chem. Soc. 2006, 128, 10073.
40. Bhargava, B. L.; Balasubramanian, S. J. Chem. Phys. 2007, 127, 114510.
41. Hunt, P. A. J. Phys. Chem. B 2007, 111, 4844.
42. Hanke, C. G.; Lynden-Bell, R. M. J. Phys. Chem. B 2003, 107, 10873.
43. Hanke, C. G.; Price, S. L.; Lynden-Bell, R. M. Mol. Phys. 2001, 99, 801.
44. Sloutskin, E.; Lynden-Bell, R. M.; Balasubramanian, S.; Deutsch, M. J. Chem. Phys. 2006, 125, 174715.
45. Lynden-Bell, R. M.; del Popolo, M. G. Phys. Chem. Chem. Phys. 2006, 8, 949.
46. Lynden-Bell, R. M.; Kohanoff, J.; del Popolo, M. G. Faraday Discuss. 2005, 129, 57.
47. Lynden-Bell, R. M.; Youngs, T. G. A. Mol. Sim. 2006, 32, 1025.
48. Zhao, W.; Leroy, F.; Balasubramanian, S.; Müller-Plathe, F. J. Phys. Chem. B 2008, 112, 8129.
49. Zhao, W.; Eslami, H.; Cavalcanti, W. L.; Müller-Plathe, F. Z. Phys. Chem 2007, 221, 1647.
50. Cadena, C.; Maginn, E. J. J. Phys. Chem. B 2006, 110, 18026.
51. Cadena, C.; Anthony, J. L.; Shah, J. K.; Morrow, T. I.; Brennecke, J. F.; Maginn, E. J. J. Am. Chem. Soc. 2003, 126, 5300.
52. Cadena, C.; Zhao, Q.; Snurr, R. Q.; Maginn, E. J. J. Phys. Chem. B 2006, 110, 2821.
53. de Andrade, J.; Boes, E. S.; Hubbert, S. J. Phys. Chem. B 2002, 106, 3546.
54. Kelkar, M. S.; Maginn, E. J. J. Phys. Chem. B 2007, 111, 4867.
55. Bhargava, B. L.; Balasubramanian, S.; Klein, M. L. Chem. Commun. 2008, 29, 3339
56. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, UK, 1989.
57. Jogensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
58. Weingärtner, H. Z. Phys. Chem 2006, 220, 1395.
59. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
60. Müller-Plathe, F. Comput. Phys. Commun. 1993, 78, 77.
61. Tarmyshov, K.; Müller-Plathe, F. J. Chem. Inf. Modell. 2005, 45, 1943.
62. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
63. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
64. Grimme, S. J. Comput. Chem. 2006, 27, 1787.
65. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297.
66. Hardacre, C.; Holbrey, D.; Nieuwenhuyzen, M.; Youngs, T. G. A. Acc. Chem. Res. 2007, 40, 1146.
67. Kolle, P.; Dronskowski, R. Eur. J. Inorg. Chem. 2004, 2313.
68. Chandra, A. Phys. Rev. Lett. 2000, 85, 768.
69. Karimi-Varzaneh, H. A.; Carbone, P.; Müller-Plathe, F. Macromolecules 2008, 41, 7211.
70. Luzar, A.; Chandler, D. Phys. Rev. Lett. 1996, 76, 928.
71. Rapaport, D. C. Mol. Phys. 1983, 50, 1151.
72. Müller-Plathe, F. J. Chem. Phys. 1998, 108, 8252.
73. Chanda, J.; Chakraborty, S.; Bandyopadhyay, S. J. Phys. Chem. B 2006, 110, 3791.
74. Starr, F. W.; Nielsen, J. K.; Stanley, H. E. Phys. Rev. Lett. 1999, 82, 2294.
75. Chen, S.-H.; Teixeira, J. Adv. Chem. Phys. 1985, 64, 1.
76. Conde, O.; Teixeira, J. Mol. Phys. 1984, 53, 951.
77. Laenen, R.; Simeonidis, K.; Laubereau, A. J. Phys. Chem. B 2002, 106, 408.
78. Luzar, A. Chem. Phys. 2000, 258, 267.
79. Stillinger, F. H. Science 1980, 209, 451.
80. Schröder, C.; Rudas, T.; Neumayr, G.; Gansterer, W.; Steinhauser, O. J. Chem. Phys. 2007, 127, 044505.
81. Monteiro, M. J.; Bazito, F. F. C.; Siqueira, L. J. A.; Ribeiro, M. C. C.; Torresi, R. M. J. Phys. Chem. B 2008, 112, 2102.
82. Borodin, O.; Smith, G. D. J. Phys. Chem. B 2006, 110, 11481.
83. Tokuda, H.; Tsuzuki, S.; Susan, A. B. H.; Hayamizu, K.; Watanabe, M. J. Phys. Chem. B 2006, 110, 19593.
84. Tsuzuki, S.; Tokuda, H.; Hayamizu, K.; Watanabe, M. J. Phys. Chem. B 2005, 109, 16474.
85. Salanne, M.; Simon, C.; Turq, P.; Madden, P. A. J. Phys. Chem. B 2007, 111, 4678.
86. Wulf, A.; Fumino, K.; Michalik, D.; Ludwig, R. ChemPhysChem 2007, 8, 2265.