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

journal contribution
posted on 30.06.2003, 00:00 authored by J Adebahr, P Johansson, P Jacobsson, D MacFarlane, Maria ForsythMaria Forsyth
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.

History

Journal

Electrochimica acta

Volume

48

Issue

14-16

Pagination

2283 - 2289

Publisher

Elsevier Science Pub. Co.

Location

New York, N.Y.

ISSN

0013-4686

eISSN

1873-3859

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Copyright notice

2003, Elsevier Science Ltd.