Structure of molten 1,3-dimethylimidazolium chloride using neutron diffraction

Hardacre, Christopher; Holbrey, John D.; McMath, S.E.J.; Bowron, Daniel T.; Soper, A. K.

doi:10.1063/1.1523917

Cited by 457 publications

(513 citation statements)

References 31 publications

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“…As we add more water to the mixture, the anion would move further away from the cation and eventually separate from the [BMIM] + cation completely, at which point the spectrum would look similar to the dilute [BMIM] [BF 4 ] mixture as in Figure 4c. Our proposition on the relative location between the anion and cation is similar to the conclusion from recent molecular dynamics simulation with similar systems of [ 6 ] was in favor of the proposition made in this study. 24 Figure 9 shows the proposed anion positions in (Figure 9a) [BMIM][BF 4 ] and (Figure 9b) [BMIM][I], where BF 4 -is positioned on top of the imidazolium ring, while the I -lies in the imidazolium ring plane, close to H-C(2) and presumably a bit off from the bond direction to account for the increased peak strength of ν AS HC(4)C(5)H.…”

Section: Discussionsupporting

confidence: 92%

“…23,31,32 Features above 3000 cm -1 were from the C-H vibrational modes of the imidazolium ring, where peaks at 3122 and 3163 cm -1 are for antisymmetric and symmetric stretch vibrational modes of HC (4) [I] spectrum after calibration is clearly distinct, especially in the bands from CH-stretch modes of the imidazolium ring at 3000-3200 cm -1 . In the range from 2800 to 3000 cm -1 for the butyl chain, overall absorption strength is still somewhat bigger, and there is an overall red shift of the peaks from [ 6 ]. 23 Figure 4 shows IR absorption spectra measured with aqueous solution of these ionic liquids at different concentrations.…”

Section: Resultsmentioning

confidence: 99%

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Structures of Ionic Liquids with Different Anions Studied by Infrared Vibration Spectroscopy

et al. 2008

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We investigated the structures of ionic liquids (1-butyl-3-methylimidazolium iodide [BMIM][I] and 1-butyl-3-methylimidazolium tetrafluoroborate [BMIM][BF 4 ]) and their aqueous mixtures using attenuated total reflection (ATR) infrared absorption and Raman spectroscopy. The ATR spectrum in the CH x (x ) 1, 2, 3) vibration region from 2800 to 3200 cm [BF 4 ]. These differences are considered to come from the variation in the position of the anion, where I -is expected to be closer to the C(2) hydrogen of the imidazolium cation and interacting more specifically as compared to BF 4 -.

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Section: Discussionsupporting

confidence: 92%

Section: Resultsmentioning

confidence: 99%

Structures of Ionic Liquids with Different Anions Studied by Infrared Vibration Spectroscopy

et al. 2008

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“…Neutron 5 and X-ray 6 diffraction techniques have probed the structures of ionic liquids. Ionic conductivity and viscosity data were reported for a variety of ionic liquids with a wide range of liquid fragilities.…”

Section: Introductionmentioning

confidence: 99%

Dynamics in Supercooled Ionic Organic Liquids and Mode Coupling Theory Analysis

et al. 2006

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Optically heterodyne-detected optical Kerr effect experiments are applied to study the orientational dynamics of the supercooled ionic organic liquids N-propyl-3-methylpyridinium bis(trifluoromethylsulfonyl)imide (PMPIm) and 1-ethyl-3-methylimidazolium tosylate (EMImTOS). The orientational dynamics are complex with relaxation involving several power law decays followed by a final exponential decay. A mode coupling theory (MCT) schematic model, the Sjögren model, was able to reproduce the PMPIm data very successfully over a wide range of times from 1 ps to hundreds of ns for all temperatures studied. Over the temperature range from room temperature down to the critical temperature T c of 231 K, the OHD-OKE signal of PMPIm is characterized by the intermediate power law t -1.00(0.04 at short times, a von Schweidler power law t -0.51(0.03 at intermediate times, and a highly temperature-dependent exponential (R relaxation) at long times. This form of the decay is identical to the form observed previously for a large number of organic van der Waals liquids. MCT analysis indicates that the theory can explain the experimental data very well for a range of temperatures above T c , but as might be expected, there are some deviations from the theoretical modeling at temperatures close to T c . For EMImTOS, the orientational dynamics were studied on the ps time scale in the deeply supercooled region near its glass transition temperature. The orientational relaxation of EMImTOS clearly displays the feature associated with the boson peak at ∼2 ps, which is the first time domain evidence of the boson peak in ionic organic liquids. Overall, all the dynamical features observed earlier for organic van der Waals liquids using the same experimental technique are also observed for organic ionic liquids.

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“…The related dynamics have thus been attributed to diffusional motion. Neutron-scattering experiments 9 and Monte Carlo simulations 10 indicate the existence of three preferential positions for the anion around the imidazolium cationic ring. Wynne and co-workers 7 have attributed the observed Ramanactive modes to a librational motion of the imidazolium ring against the anion in its different positions.…”

Section: Introductionmentioning

confidence: 99%

Ultrafast Solvation Dynamics of Coumarin 153 in Imidazolium-Based Ionic Liquids

2006

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The dynamic Stokes shift of coumarin 153 has been measured in two room-temperature ionic liquids, 1-(3-cyanopropyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and 1-propyl-3-methylimidazolium tetrafluoroborate, using the fluorescence up-conversion technique with a 230 fs instrumental response function. A component of about 10-15% of the total solvation shift is found to take place on an ultrafast time scale < 10 ps. The amplitude of this component is substantially less than assumed previously by other authors. The origin of the difference in findings could be partly due to chromophore-internal conformational changes on the ultrafast time scale, superimposed to solvation-relaxation, or due to conformational changes of the chromophore ground state in polar and apolar environments. First three-pulse photon-echo peak-shift experiments on indocyanine green in room-temperature ionic liquids and in ethanol indicate a difference in the inertial component of the early solvent relaxation of <100 fs.

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Structure of molten 1,3-dimethylimidazolium chloride using neutron diffraction

Cited by 457 publications

References 31 publications

Structures of Ionic Liquids with Different Anions Studied by Infrared Vibration Spectroscopy

Structures of Ionic Liquids with Different Anions Studied by Infrared Vibration Spectroscopy

Dynamics in Supercooled Ionic Organic Liquids and Mode Coupling Theory Analysis

Ultrafast Solvation Dynamics of Coumarin 153 in Imidazolium-Based Ionic Liquids

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