An OHD-RIKES and simulation study comparing a benzylmethylimidazolium ionic liquid with an equimolar mixture of dimethylimidazolium and benzene

Lianjie Xue, George Tamas, Richard P. Matthews, Anthony J. Stone, Patricia A. Hunt, Edward L. Quitevis, Ruth M. Lynden-Bell

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

The principal difference between 1-benzyl-3-methyl-imidazolium triflimide [BzC1im][NTf2] and an equimolar mixture of benzene and dimethylimidazolium triflimide [C1C1im][NTf2] is that in the former the benzene moieties are tied to the imidazolium ring, while in the latter they move independently. We use femtosecond optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES) and molecular simulations to explore some properties of these two systems. The Kerr spectra show small differences in the spectral densities; the simulations also show very similar environments for both the imidazolium rings and the phenyl or benzene parts of the molecules. The low frequency vibrational densities of states are also similar in the model systems. In order to perform the simulations we developed a model for the [BzC1im]+ cation and found that the barriers to rotation of the two parts of the molecule are low.

Original languageEnglish
Pages (from-to)9973-9983
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number15
DOIs
StatePublished - Apr 21 2015

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