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Insight into local structure and molecular dynamics in organic solid-state ionic conductors
journal contribution
posted on 2014-12-01, 00:00 authored by Haijin Zhu, Fangfang ChenFangfang Chen, L Jin, Luke O'DellLuke O'Dell, Maria ForsythMaria ForsythElucidating 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.
History
Journal
ChemphyschemVolume
15Issue
17Pagination
3720 - 3724Publisher
WileyLocation
Weinheim, GermanyPublisher DOI
eISSN
1439-7641Language
engPublication classification
C Journal article; C1 Refereed article in a scholarly journalCopyright notice
2014, Wiley-BlackwellUsage metrics
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