Modelling ion-pair geometries and dynamics in a 1-ethyl-1-methylpyrrolidinium-based ion-conductive crystal

Fangfang Chen*, Haijin Zhu, Maria Forsyth

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Full conformational and energy explorations are conducted on an organic ionic plastic crystal, 1-ethyl-1-methylpyrrolidium tetrafluoroborate [C2mpyr][BF4]. The onsets of various stages of dynamic behaviour, which appear to account for low-temperature solid-solid phase transitions, are investigated by using quantum-chemical simulations. It is suggested that pseudorotation of the pyrrolidine ring occurs in the first instance; the partial rotation of the entire cation subsequently occurs and may be accompanied by reorientation of the ethyl chain as the temperature increases further. A cation-anion configuration, whereby BF4- interacts with the C2mpy cation from the side of the ring, is the most likely structure in the low-temperature phase IV region. These interpretations are supported by 13C nuclear magnetic resonance chemical-shift analysis.

Original languageEnglish
Pages (from-to)3530-3535
Number of pages6
Issue number16
StatePublished - 3 Nov 2014
Externally publishedYes


  • Density functional calculations
  • Nmr spectroscopy
  • Organic ionic plastic crystal
  • Solid-state electrolyte
  • Structure and dynamics


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