Raman and ab initio studies of simple and binary 1-Alkyl-3-methylimidazolium ionic liquids

R.W. Berg, Maggel Deetlefs, Kenneth Seddon, I. Shim, Jillian Thompson

Research output: Contribution to journalArticle

201 Citations (Scopus)

Abstract

Raman spectra of the ionic liquids, 1-butyl-3-methylimidazolium hexafluorophosphate ([C(4)mim][PF(6)]), 1-hexyl-3-methylimidazolium chloride ([C(6)mim]Cl), and 1-hexyl-3-methylimidazolium hexafluorophosphate ([C(6)mim][PF(6)]), 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][PF(6)] 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.

Original languageEnglish
Pages (from-to)19018-19025
Number of pages8
JournalJournal of Physical Chemistry B
Volume109(40)
Issue number40
DOIs
Publication statusPublished - 13 Sep 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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