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Conformational change of the cation-anion pair of an ionic liquid related to its low-temperature solid-state phase transitions

Journal of Physical Chemistry B, ISSN: 1520-6106, Vol: 108, Issue: 26, Page: 9246-9250
2004
  • 11
    Citations
  • 0
    Usage
  • 31
    Captures
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Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    11
    • Citation Indexes
      11
  • Captures
    31

Article Description

A first-principles ab initio density functional and semiempirical molecular dynamics study on the recently discovered low-temperature crystalline to crystalline phase transition of the l-methyl-3-tetradecylimidazolium hexafluorophosphate ([Cmim][PF] was performed. The results show that the experimentally obtained thermally activated change of the a, b, and c unit cell dimensions basically relates to two different facts. At an increased temperature the longest dimension c is lengthened by increased atomic motions inside the alkyl chain in accordance with the experiments. However, earlier experiments have shown that the dimension a was increased while, curiously, the b dimension was shortened with increasing temperature. Our results show that this unexpected change can be explained by the interconversion of two stable conformations of the [Cmim] [PF] pair. Related molecular dynamic simulation supports this observation.

Bibliographic Details

Sándor Kunsági-Máté; Lemli Beáta; Géza Nagy; László Kollár

American Chemical Society (ACS)

Chemistry; Materials Science

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