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Volumn 130, Issue 22, 2008, Pages 7032-7041

Ion association in [bmim][PF6]/naphthalene mixtures: An experimental and computational study

Author keywords

[No Author keywords available]

Indexed keywords

CONCENTRATION (PROCESS); IONIC CONDUCTIVITY; IONIC LIQUIDS; MOLECULAR DYNAMICS;

EID: 44449174665     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja710841n     Document Type: Article
Times cited : (73)

References (64)
  • 2
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    • (b) Welton, T. Chem. Rev. 1999, 99, 2071-2084.
    • (1999) Chem. Rev , vol.99 , pp. 2071-2084
    • Welton, T.1
  • 9
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    • Rogers, R. D, Seddon, K. R, Eds, American Physical Society: Washington, DC
    • Rogers, R. D., Seddon, K. R., Eds. Ionic Liquids: Industrial Applications for Green Chemistry; American Physical Society: Washington, DC, 2002; Vol. 818.
    • (2002) Ionic Liquids: Industrial Applications for Green Chemistry , vol.818
  • 18
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    • 7th ed, W. H. Freeman & Company: New York
    • Atkins, P.; de Paula, J. Physical Chemistry, 7th ed.; W. H. Freeman & Company: New York, 2002; p 775.
    • (2002) Physical Chemistry , pp. 775
    • Atkins, P.1    de Paula, J.2
  • 19
    • 44449120275 scopus 로고    scopus 로고
    • The ion pairs in the vapour phase of charged systems dissociate again into free ions at densities (or concentrations, in electrolyte solutions) much lower than those considered here
    • The ion pairs in the vapour phase of charged systems dissociate again into free ions at densities (or concentrations, in electrolyte solutions) much lower than those considered here.
  • 20
    • 0001411529 scopus 로고    scopus 로고
    • 3, see: (a) Kirshenbaum, A. D.; Cahill, J. A.; McGonigal, P. J.; Grosse, A. V. J. Inorg. Nucl. Chem. 1962, 24, 1287-1296.
    • 3, see: (a) Kirshenbaum, A. D.; Cahill, J. A.; McGonigal, P. J.; Grosse, A. V. J. Inorg. Nucl. Chem. 1962, 24, 1287-1296.
  • 25
    • 33644766490 scopus 로고    scopus 로고
    • 6], for instance, thermally decomposes above T ≈ 349°C; see: Huddleston, J.; Visser, A. E.; Reichert, W. M.; Willauer, H. D.; Broker, G. A.; Rogers, R. D. Green Chem. 2001, 3, 156-164.
    • 6], for instance, thermally decomposes above T ≈ 349°C; see: Huddleston, J.; Visser, A. E.; Reichert, W. M.; Willauer, H. D.; Broker, G. A.; Rogers, R. D. Green Chem. 2001, 3, 156-164.
  • 32
    • 8444242982 scopus 로고    scopus 로고
    • All of the ILs were prepared by alkylation of the corresponding imidazole bases with bromoalkanes followed by anion metathesis with potassium hexafluorophosphate, or lithium bis{(trifluoromethyl)sulfonyl}imide, respectively using literature methods: (a) Gordon, C. M, Holbrey, J. D, Kennedy, A, Seddon, K. R. J. Mater. Chem, 1998, 8, 2627-2636
    • All of the ILs were prepared by alkylation of the corresponding imidazole bases with bromoalkanes followed by anion metathesis with potassium hexafluorophosphate, or lithium bis{(trifluoromethyl)sulfonyl}imide, respectively using literature methods: (a) Gordon, C. M.; Holbrey, J. D.; Kennedy, A.; Seddon, K. R. J. Mater. Chem., 1998, 8, 2627-2636.
  • 37
    • 44449088913 scopus 로고    scopus 로고
    • + is the 1,3-dimethylimidazolium cation.
    • + is the 1,3-dimethylimidazolium cation.
  • 39
    • 44449152524 scopus 로고    scopus 로고
    • The conductivity per ion σ/x is related to the molar conductivit by a simple transformation. The x-dependence of the two quantities is qualitatively the same.
    • The conductivity per ion σ/x is related to the molar conductivit by a simple transformation. The x-dependence of the two quantities is qualitatively the same.
  • 44
    • 44449143426 scopus 로고    scopus 로고
    • 1/2) without further tuning.
    • 1/2) without further tuning.
  • 45
    • 44449151533 scopus 로고    scopus 로고
    • The atomic charges for naphthalene, not listed in ref 29, have been determined by fitting the molecular electrostatic potential computed by Møller-Plesset perturbation theory of second order (MP2).
    • The atomic charges for naphthalene, not listed in ref 29, have been determined by fitting the molecular electrostatic potential computed by Møller-Plesset perturbation theory of second order (MP2).
  • 49
    • 44449094553 scopus 로고    scopus 로고
    • The result might be different in IL with a long hydrocarbon tail, since in that case there is the formation of a mesophase reference. Gorden, C. Am.; Holbrey, J. D.; Kennedy, A. R.; Seddon, K. R. J. Mater. Chem. 1998, 8, 2627-2636.
    • The result might be different in IL with a long hydrocarbon tail, since in that case there is the formation of a mesophase reference. Gorden, C. Am.; Holbrey, J. D.; Kennedy, A. R.; Seddon, K. R. J. Mater. Chem. 1998, 8, 2627-2636.
  • 50
    • 44449085353 scopus 로고    scopus 로고
    • See page 451 of ref 3
    • See page 451 of ref 3.
  • 54
    • 44449138065 scopus 로고    scopus 로고
    • Smith, W, Leslie, M, Forester, T. R, DL-POLY, Version 2.14; Daresbury: Warrington, UK, 2003
    • Smith, W.; Leslie, M.; Forester, T. R.; DL-POLY, Version 2.14; Daresbury: Warrington, UK, 2003.
  • 57
    • 44449105534 scopus 로고    scopus 로고
    • The structures described in the text are not easy to identify in the printed Figure 5. However, they are clearly seen by visualising configurations even with simple graphic tools that allow to rotate the simulated samples. For this reason, the atomic coordinates of selected configurations at x = 0.075 and x = 0.1 are added to the Supporting Information.
    • The structures described in the text are not easy to identify in the printed Figure 5. However, they are clearly seen by visualising configurations even with simple graphic tools that allow to rotate the simulated samples. For this reason, the atomic coordinates of selected configurations at x = 0.075 and x = 0.1 are added to the Supporting Information.
  • 60
    • 44449136950 scopus 로고    scopus 로고
    • - is 10%, see the Supporting Information.
    • - is 10%, see the Supporting Information.
  • 61
    • 44449167567 scopus 로고    scopus 로고
    • -. See Table 2 in ref 44.
    • -. See Table 2 in ref 44.
  • 62
    • 44449084839 scopus 로고    scopus 로고
    • 2 in the k → 0 limit.
    • 2 in the k → 0 limit.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.