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Ab initio calculations, Raman and NMR investigation of the plastic crystal di-methyl pyrrolidinium iodide by J. Adebahr; P. Johansson; P. Jacobsson; D.R. MacFarlane; M. Forsyth is a Engineering article available to read on EtoBox.

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

Above 110 8C 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. 1 H NMR linewidth measurements as a function of temperature showed a large decrease in linewidth above 100 8C, attributed here to an increase in mobility in agreement with a previously reported phase transition at Â/110 8C.

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

Author

J. Adebahr; P. Johansson; P. Jacobsson; D.R. MacFarlane; M. Forsyth

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0013-4686)

Published

2003

Language

EN

Field

Engineering (Physical Sciences)