Modelling ion-pair geometries and dynamics in a 1-ethyl-1-methylpyrrolidinium-based ion-conductive crystal

Chen, Fangfang, Zhu, Haijin and Forsyth, Maria 2014, Modelling ion-pair geometries and dynamics in a 1-ethyl-1-methylpyrrolidinium-based ion-conductive crystal, Chemphyschem, vol. 15, no. 16, pp. 3530-3535, doi: 10.1002/cphc.201402394.

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Title Modelling ion-pair geometries and dynamics in a 1-ethyl-1-methylpyrrolidinium-based ion-conductive crystal
Author(s) Chen, FangfangORCID iD for Chen, Fangfang
Zhu, HaijinORCID iD for Zhu, Haijin
Forsyth, MariaORCID iD for Forsyth, Maria
Journal name Chemphyschem
Volume number 15
Issue number 16
Start page 3530
End page 3535
Total pages 6
Publisher Wiley
Place of publication Weinheim, Germany
Publication date 2014-11-10
ISSN 1439-7641
Keyword(s) density functional calculations
nmr spectroscopy
organic ionic plastic crystal
solid-state electrolyte
structure and dynamics
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Summary Full conformational and energy explorations are conducted on an organic ionic plastic crystal, 1-ethyl-1-methylpyrrolidium tetrafluoroborate [C2 mpyr][BF4 ]. The onsets of various stages of dynamic behaviour, which appear to account for low-temperature solid-solid phase transitions, are investigated by using quantum-chemical simulations. It is suggested that pseudorotation of the pyrrolidine ring occurs in the first instance; the partial rotation of the entire cation subsequently occurs and may be accompanied by reorientation of the ethyl chain as the temperature increases further. A cation-anion configuration, whereby BF4 (-) interacts with the C2 mpy cation from the side of the ring, is the most likely structure in the low-temperature phase IV region. These interpretations are supported by (13) C nuclear magnetic resonance chemical-shift analysis.
Language eng
DOI 10.1002/cphc.201402394
Field of Research 030304 Physical Chemistry of Materials
Socio Economic Objective 850602 Energy Storage (excl. Hydrogen)
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Grant ID FL110100013
Copyright notice ©2014, Wiley-Blackwell
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