Neutral and charged 1-butyl-3-methylimidazolium triflate clusters: Equilibrium concentration in the vapor phase and thermal properties of nanometric droplets

Journal of Physical Chemistry B

Volumn 111, Issue 18, 2007, Pages 4938-4950

  Ballone, P ^a   Pinilla, C ^a   Kohanoff, J ^a   Del Popolo M G ^a  

^a QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CONCENTRATION (PROCESS); DIELECTRIC PROPERTIES; DROPS; GROUND STATE; SOLIDIFICATION; THERMODYNAMIC PROPERTIES;

HARMONIC VIBRATIONAL; MOLECULAR PRECURSORS; NANOMETRIC NEUTRAL DROPLETS; TRIFLATE CLUSTERS;

AROMATIC COMPOUNDS;

EID: 34249666560     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp067484r     Document Type: Article

References (51)

1. Ionic liquids: Industrial applications for green chemistry; Rogers, R. D., and Seddon, K. R., Eds.; American Chemical Society: Washington DC, 2002.
2. Earle, M. J.; Esperanca, J. M. S. S; Gilea, M. A.; Canongia Lopes, J. N.; Rebelo, L. P. N.; Magee, J. W.; Seddon, K. R.; Widegren, J. A. Nature 2006, 439, 831-834.
3. Rebelo, L. P. N.; Canongia Lopes, J. N.; Esperanca, J. M. S. S.; Filipe, E. J. Phys. Chem. B 2005, 109, 6040-6043.
4. See also: Wasserscheid, P. Nature 2006, 439, 797.
5. Fenn, J. B.; Mann, M.; Meng, C. K.; Wong, S. F.; Whitehouse, C. M. Science 1989, 246, 64-71.
6. Abdul-Sada, A. K.; Elaiwi, A. E.; Greenway, A. M.; Seddon, K. R. Eur. Mass Spectrosc. 1997, 3, 245-247.
7. Early molecular beam investigations of traditional ionic systems such as alkali and alkali-earth halides are reviewed in: Martin, T. P. Phys. Rep. 1983, 95, 167-199.
8. Lozano, P. C. J. Phys. D: Appl. Phys. 2006, 39, 126-134.
9. Binnemans, K. Chem. Rev. 2005, 105, 4148-4204.
10. Pajak, Z.; Czarnecki, P.; Szafranska, B.; Maluszynska, H.; Fojud, H. Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 69, 132102.
11. Gamero-Castano, M.; Hruby, V. J. Propul. Power 2001, 17, 977-987.
12. Gruverman, A.; Kholkin, A. Rep. Prog. Phys. 2006, 69, 2443-2474.
13. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236.
14. Canongia Lopes, J. N.; Deschamps, J.; Padua, A. A. H. J. Phys. Chem. B 2004, 108, 2038-2047.
15. Canongia Lopes, J. N.; Padua, A. A. H. J. Phys. Chem. B 2004, 108, 16893-16898.
16. See also (Additions and corrections): Canongia Lopes, J. N.; Deschamps, J.; Padua, A. A. H. J. Phys. Chem. B 2004, 108, 11250.
17. jj and differ from the popular Berthelot rules. Canongia Lopes, J. N.; and Padua, A. A. H. private communication. This point is discussed and clarified in: Canongia Lopes, J. N.; Padua, A. A. H. J. Phys. Chem. B 2006, 110, 19586-19592.
18. 2.
19. Choudhury, A. R.; Winterton, N.; Steiner, A.; Cooper, A. I.; Johnson, K. A. J. Am. Chem. Soc. 2005, 127, 16792-16793.
20. The computed lattice parameters are a = 10.318, b = 12.243, c = 21.877, α = 90.47, β = 97.52, and γ = 90.114 (lengths are in Å, and angles, in degrees) to be compared with the experimental values: a = 10.222, b = 12.534, c = 22.541, α = 90.0, β = 93.281, and γ = 90.0).
21. Arce, A.; Rodriguez, H.; Soto, A. Fluid Phase Equilib. 2006, 242, 164-168.
22. ∞ ∼ 2 is a property shared by most RTIL; see: Hu, Y.-F.; Xu, C.-M. Chem. Rev. 2006, in press.
23. Smith, W.; Leslie, M.; Forester, T. R. DL-POLY, v2.14; Daresbury Laboratories: Daresbury, Warrington WA4 4AD, U.K., 2003.
24. Computations have been performed using the CPMD 3.0 program, written by J. Hutter; Max-Planck-Institut für Festkörperforschung: Stuttgart, 1996.
25. Troullier, N.; Martins, J. L. Phys. Rev. B: Condens. Matter Mater. Phys. 1991, 43, 1993-2006.
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
27. Wales, D. J.; Doye, J. P. K. J. Phys. Chem. A 1997, 101, 5111-5116.
28. Ryckaert, J. P.; Ciccotti, O.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
29. Mülders, T.; Krüger, P.; Swegat, W.; Schlitter, J. J. Chem. Phys. 1996, 104, 4869-4870.
30. Law, G.; Watson, P. R. Langmuir 2001, 17, 6138-6141.
31. Höfft, O.; Bahr, S.; Himmerlich, M.; Krischok, S.; Schaefer, J. A.; Kempter, V. Langmuir 2006, 22, 7120-7123.
32. Lynden-Bell, R. M.; Del Pópolo, M. G. Phys. Chem. Chem. Phys. 2006, 8, 949-954.
33. Holbrey, J. D.; Reichert, W. M.; Nieuwenhuyzen, M.; Johnston, S.; Seddon, K. R.; Rogers, R. D. Chem. Comm. 2003, 1636-1637.
34. Hayashi, S.; Ozawa, R.; Hamaguchi, H. Chem. Lett. 2003, 32, 498-499.
35. Saha, S.; Hayashi, S.; Kobayashi, A.; Hamaguchi, H. Chem. Lett. 2003, 32, 740-741.
36. A short review on [bmim][Cl] and [bmim][Br] polymorphism is contained in: Hamaguchi, H.-O.; Ozawa, R. Adv. Chem. Phys. 2005, 131, 85-104.
37. Char, B. W.; Geddes, K. O.; Gonnet, G. H.; Leong, B. L.; Monagan, M. B.; Watt, S. M. Maple V language reference manual; Springer-Verlag, Heidelberg 1992.
38. Zaitsau, D. H.; Kabo, G. J.; Strechan, A. A.; Paulechka, Y. U.; Tschersich, A.; Verevkin, S. P.; Heintz, A. J. Phys. Chem. A 2006, 110, 7303-7306.
39. The vibrational frequencies of the smallest species ((1, 0), (0, 1), (1, 1) and (2, 2)) are available as supporting information. The frequencies of all other clusters are available from the authors.
40. This seemingly small cell contains, in fact, 64 [bmim][Tf] pairs, corresponding to 2112 atoms.
41. Fredlake, C. P.; Crosthwaite, J. M.; Hert, D. G.; Aki, S. N. V. K.; Brennecke, J. F. J. Chem. Eng. Data 2004, 49, 954-964.
42. Wahnström, G. Phys. Rev. A: At., Mol., Opt. Phys. 1991, 44, 3752-3764.
43. See, for instance: Ku, B. K.; de la Mora, J. F. J. Phys. Chem. B 2004, 108, 14915-14923.
44. Wang, Y.; Voth, G. A. J. Am. Chem. Soc. 2005, 127, 12192-12193.
45. Canongia Lopes, J. N. A.; Padua, A. A. H. J. Phys. Chem. B 2006, 110, 3330-3335.
46. Berg, R. W.; Deetlefs, M.; Seddon, K. R.; Shim, I.; Thompson, J. M. J. Phys. Chem. B 2005, 109, 19018-19025.
47. Montanari, B.; Ballone, P.; Mazza, T.; Milani, P. J. Phys. Cond. Matter 2005, 17, 3787-3806.
48. Kossmann, S.; Thar, J.; Kirchner, B.; Hunt, P. A.; Welton, T. J. Chem. Phys. 2006, 124, 174506.
49. Youngs, T. G. A.; Del Pópolo, M. G.; Kohanoff, J. J. Phys. Chem. B 2006, 110 5697-5707.
50. Levine, I. N. Physical Chemistry; McGraw Hill: New York, 2001.
51. Valleau, J. P.; Torrie, G. In Modern Theoretical Chemistry; Berne, B., Ed.; Plenum Press: New York, 1977, Vol. 5.