Insight into local structure and molecular dynamics in organic solid-state ionic conductors

Haijin Zhu, Fangfang Chen, Liyu Jin, Luke A. O'Dell, Maria Forsyth*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

Elucidating the rate and geometry of molecular dynamics is particularly important for unravelling ion-conduction mechanisms in electrochemical materials. The local molecular motions in the plastic crystal 1-ethyl-1-methylpyrrolidinium tetrafluoroborate ([C2mpyr][BF4]) are studied by a combination of quantum chemical calculations and advanced solid-state nuclear magnetic resonance spectroscopy. For the first time, a restricted puckering motion with a small fluctuation angle of 25° in the pyrrolidinium ring has been observed, even in the lowtemperature phase (45°C). This local molecular motion is deemed to be particularly important for the material to maintain its plasticity, and hence, its ion mobility at low temperatures.

Original languageEnglish
Pages (from-to)3720-3724
Number of pages5
JournalChemPhysChem
Volume15
Issue number17
DOIs
StatePublished - 12 Jan 2014
Externally publishedYes

Keywords

  • Chemical shift anisotropy
  • Molecular dynamics
  • NMR spectroscopy
  • Plastic crystals
  • Quantum chemical calculations

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