Insight Into Local Structure and Molecular Dynamics in Organic Solid-State Ionic Conductors

Haijin Zhu, Fangfang Chen, Liyu Jin, Luke A O'Dell, Maria Forsyth

Chemphyschem. 2014 Dec 1;15(17):3720-4.

PMID: 25234638

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 ([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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP117947850	1-Ethyl-1-methylpyrrolidinium tetrafluoroborate		117947-85-0	Price