Raman spectra of the ionic liquids, 1-butyl-3-methylimidazolium hexafluorophosphate ([C(4)mim][PF6]), 1-hexyl-3-methylimidazolium chloride ([C(6)mim]Cl), and 1-hexyl-3-methylimidazolium hexafluorophosphate ([C(6)mim][PF6]), and binary mixtures thereof, have been assigned using ab initio MP2 calculations. The previously reported anti and gauche forms of the [C(4)mim](+) cation have been observed, and this study reveals this to be a general feature of the long-chain I-alkyl derivatives. Analysis of mixtures Of [C(6)mim]Cl and [C(6)mim][PF6] has provided information on the nature of the hydrogen bonding between the imidazolium headgroup and the anions, and the invariance of the essentially 50:50 mixture of the predominant conformers informs on the nature of glass formation in these systems.
|Journal||Journal of physical chemistry b|
|Publication status||Published - 2005|
Berg, R. W., Deetlefs, M., Seddon, K. R., Shim, I., & Thompson, J. M. (2005). Raman and ab initio studies of simple and binary 1-alkyl-3-methylimidazolium ionic liquids. Journal of physical chemistry b, 109(40), 19018-19025.