Insight into Local Structure and Molecular Dynamics in Organic Solid‐State Ionic Conductors |
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| Authors: | Dr. Haijin Zhu Dr. Fangfang Chen Liyu Jin Dr. Luke A. O'Dell Prof. Dr. Maria Forsyth |
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| Affiliation: | 1. Institute for Frontier Materials and ARC Centre of Excellence for Electromaterials Science, Deakin University, Geelong, VIC 3216 (Australia);2. Department of Materials Engineering and ARC Centre of Excellence for Electromaterials Science, Monash University, Clayton, VIC 3800 (Australia) |
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| 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 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. |
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| Keywords: | chemical shift anisotropy molecular dynamics NMR spectroscopy plastic crystals quantum chemical calculations |
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