An OHD-RIKES and simulation study comparing a benzylmethylimidazolium ionic liquid with an equimolar mixture of dimethylimidazolium and benzene
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Author(s)
Type
Journal Article
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.
Date Issued
2015-03-05
Date Acceptance
2015-03-04
Citation
Physical Chemistry Chemical Physics, 2015, 17 (15), pp.9973-9983
ISSN
1463-9084
Publisher
Royal Society of Chemistry
Start Page
9973
End Page
9983
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
17
Issue
15
Copyright Statement
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
License URL
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
KERR-EFFECT SPECTROSCOPY
LOW-FREQUENCY SPECTRA
INTERMOLECULAR DYNAMICS
NANOSTRUCTURAL ORGANIZATION
FORCE-FIELD
PHYSICAL-PROPERTIES
ULTRAFAST DYNAMICS
TEMPERATURE-DEPENDENCE
IMIDAZOLIUM CATIONS
MOLECULAR-DYNAMICS
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
Publication Status
Published