Ab initio calculations, Raman and NMR investigation of the plastic crystal di-methyl pyrrolidinium iodide

Adebahr, J., Johansson, P., Jacobsson, P., MacFarlane, D. R. and Forsyth, M. 2003, Ab initio calculations, Raman and NMR investigation of the plastic crystal di-methyl pyrrolidinium iodide, Electrochimica acta, vol. 48, no. 14-16, pp. 2283-2289.

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Title Ab initio calculations, Raman and NMR investigation of the plastic crystal di-methyl pyrrolidinium iodide
Author(s) Adebahr, J.
Johansson, P.
Jacobsson, P.
MacFarlane, D. R.
Forsyth, M.
Journal name Electrochimica acta
Volume number 48
Issue number 14-16
Start page 2283
End page 2289
Publisher Elsevier Science Pub. Co.
Place of publication New York, N.Y.
Publication date 2003-06-30
ISSN 0013-4686
1873-3859
Keyword(s) plastic crystals
Ab initio calculations
raman spectroscopy
Summary Above 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.
Language eng
Field of Research 039999 Chemical Sciences not elsewhere classified
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©2003, Elsevier Science Ltd.
Persistent URL http://hdl.handle.net/10536/DRO/DU:30030049

Document type: Journal Article
Collection: Institute for Technology Research and Innovation
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