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Issue 15, 2015
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An OHD-RIKES and simulation study comparing a benzylmethylimidazolium ionic liquid with an equimolar mixture of dimethylimidazolium and benzene

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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.

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

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Publication details

The article was received on 28 Jan 2015, accepted on 04 Mar 2015 and first published on 05 Mar 2015


Article type: Paper
DOI: 10.1039/C5CP00550G
Citation: Phys. Chem. Chem. Phys., 2015,17, 9973-9983
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    An OHD-RIKES and simulation study comparing a benzylmethylimidazolium ionic liquid with an equimolar mixture of dimethylimidazolium and benzene

    L. Xue, G. Tamas, R. P. Matthews, A. J. Stone, P. A. Hunt, E. L. Quitevis and R. M. Lynden-Bell, Phys. Chem. Chem. Phys., 2015, 17, 9973
    DOI: 10.1039/C5CP00550G

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