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Ab initio calculations, Raman and NMR investigation of the plastic crystal di-methyl pyrrolidinium iodide
journal contribution
posted on 2003-06-30, 00:00 authored by J Adebahr, P Johansson, P Jacobsson, D MacFarlane, Maria ForsythMaria ForsythAbove 110 °C the symmetric di-methyl-pyrrolidinium iodide salt forms a plastic crystal phase of interest in the area of new electrolyte materials. In this study ab initio calculations of this material has been conducted in order to assign the vibrational spectra. Raman spectroscopy measurements on the solid salt as well as on the salt dissolved in different solvents has been performed and these have been compared to the theoretical spectra. Furthermore, Raman spectra as a function of temperature have been recorded to investigate possible changes in inter-ionic interaction and/or structure through the phase transition. 1H NMR linewidth measurements as a function of temperature showed a large decrease in linewidth above 100 °C, attributed here to an increase in mobility in agreement with a previously reported phase transition at ~110 °C.
History
Journal
Electrochimica actaVolume
48Issue
14-16Pagination
2283 - 2289Publisher
Elsevier Science Pub. Co.Location
New York, N.Y.Publisher DOI
ISSN
0013-4686eISSN
1873-3859Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
2003, Elsevier Science Ltd.Usage metrics
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