File(s) under permanent embargo
Modelling ion-pair geometries and dynamics in a 1-ethyl-1-methylpyrrolidinium-based ion-conductive crystal
journal contribution
posted on 2014-11-10, 00:00 authored by Fangfang ChenFangfang Chen, Haijin Zhu, Maria ForsythMaria ForsythFull conformational and energy explorations are conducted on an organic ionic plastic crystal, 1-ethyl-1-methylpyrrolidium tetrafluoroborate [C2mpyr][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.
History
Journal
ChemphyschemVolume
15Issue
16Pagination
3530 - 3535Publisher
Wiley-BlackwellLocation
Weinheim, GermanyPublisher DOI
eISSN
1439-7641Language
engPublication classification
C Journal article; C1 Refereed article in a scholarly journalCopyright notice
2014, Wiley-BlackwellUsage metrics
Categories
No categories selectedKeywords
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC