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

Zhu, H., Chen, F., Jin, L., O'Dell, L. A. and Forsyth, M. 2014, Insight into local structure and molecular dynamics in organic solid-state ionic conductors, Chemphyschem, vol. 15, no. 17, pp. 3720-3724, doi: 10.1002/cphc.201402487.

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Title Insight into local structure and molecular dynamics in organic solid-state ionic conductors
Author(s) Zhu, H.ORCID iD for Zhu, H.
Chen, F.ORCID iD for Chen, F.
Jin, L.
O'Dell, L. A.ORCID iD for O'Dell, L. A.
Forsyth, M.ORCID iD for Forsyth, M.
Journal name Chemphyschem
Volume number 15
Issue number 17
Start page 3720
End page 3724
Total pages 5
Publisher Wiley
Place of publication Weinheim, Germany
Publication date 2014-12-01
ISSN 1439-7641
Keyword(s) NMR spectroscopy
chemical shift anisotropy
molecular dynamics
plastic crystals
quantum chemical calculations
Summary 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 ([C2 mpyr][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 low-temperature 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.
Language eng
DOI 10.1002/cphc.201402487
Field of Research 030304 Physical Chemistry of Materials
Socio Economic Objective 850602 Energy Storage (excl. Hydrogen)
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Grant ID FL110100013
Copyright notice ©2014, Wiley-Blackwell
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Document type: Journal Article
Collections: Institute for Frontier Materials
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