Journal article
An OHD-RIKES and simulation study comparing a benzylmethylimidazolium ionic liquid with an equimolar mixture of dimethylimidazolium and benzene
Physical chemistry chemical physics : PCCP, Vol.17(15), pp.9973-9983
04/21/2015
Handle:
https://hdl.handle.net/2376/107972
PMID: 25783621
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.
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Details
- Title
- An OHD-RIKES and simulation study comparing a benzylmethylimidazolium ionic liquid with an equimolar mixture of dimethylimidazolium and benzene
- Creators
- Lianjie Xue - Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409, USA. edward.quitevis@ttu.eduGeorge TamasRichard P MatthewsAnthony J StonePatricia A HuntEdward L QuitevisRuth M Lynden-Bell
- Publication Details
- Physical chemistry chemical physics : PCCP, Vol.17(15), pp.9973-9983
- Academic Unit
- Molecular Biosciences, School of
- Publisher
- England
- Identifiers
- 99900547644201842
- Language
- English
- Resource Type
- Journal article