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, doi: 10.1016/S0013-4686(03)00216-0. Attached Files Name Description MIMEType Size Downloads 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. orcid.org/0000-0002-4273-8105 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 DOI 10.1016/S0013-4686(03)00216-0 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 Collections: Institute for Technology Research and Innovation GTP Research Related Links Link Description Connect to published version (restricted access) Go to link with your DU access privileges     Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. Versions Version Filter Type Fri, 10 Sep 2010, 15:07:35 EST Tue, 21 Sep 2010, 12:23:37 EST Tue, 21 Sep 2010, 12:24:54 EST Filtered Full Citation counts:   Cited 18 times in TR Web of Science Cited 20 times in Scopus Search Google Scholar Access Statistics: 1117 Abstract Views, 0 File Downloads  -  Detailed Statistics Created: Fri, 10 Sep 2010, 15:07:35 EST