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

journal contribution
posted on 01.12.2014, 00:00 authored by Haijin Zhu, Fangfang ChenFangfang Chen, L Jin, Luke O'DellLuke O'Dell, Maria ForsythMaria Forsyth
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.

History

Journal

Chemphyschem

Volume

15

Issue

17

Pagination

3720 - 3724

Publisher

Wiley

Location

Weinheim, Germany

eISSN

1439-7641

Language

eng

Publication classification

C Journal article; C1 Refereed article in a scholarly journal

Copyright notice

2014, Wiley-Blackwell