Insight into local structure and molecular dynamics in organic solid-state ionic conductors
Data(s) |
01/12/2014
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Resumo |
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. |
Identificador | |
Idioma(s) |
eng |
Publicador |
Wiley |
Relação |
FL110100013 http://dro.deakin.edu.au/eserv/DU:30068252/zhu-insightintolocal-2014.pdf http://www.dx.doi.org/10.1002/cphc.201402487 http://www.ncbi.nlm.nih.gov/pubmed/25234638 |
Direitos |
2014, Wiley-Blackwell |
Palavras-Chave | #NMR spectroscopy #chemical shift anisotropy #molecular dynamics #plastic crystals #quantum chemical calculations |
Tipo |
Journal Article |