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Insight into local structure and molecular dynamics in organic solid-state ionic conductors
journal contributionposted on 2014-12-01, 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.