Conformations of 1-Butyl-3-methylimidazolium Chloride Probed by High Pressure Raman Spectroscopy

Chang, Hai‐Chou; Chang, Chen-Kang; Su, Jong-Chang; Chu, Wen-Chi; Jiang, Jyh‐Chiang; Lin, Sheng Hsien

doi:10.3390/i7100417

Cited by 31 publications

(17 citation statements)

References 22 publications

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“…Thus, in the dioxane-water system, the 3585 and 3505 cm −1 peaks, that are blue-shifted from that of pure water spectrum are attributed to vibrational bands of water molecules that share hydrogen bonding with 1,4-dioxane [44]. Similar interactions have been found in the cases of 1,3 dioxane [46], acetonitrile [47], tert butyl alcohol [48] and quaternary ammonium ions [49,50]. It could be added, the C-H•••O interactions are considered theoretically to have fundamental properties of hydrogen bond [51].…”

Section: The Water Vibrational Dynamics and Hydrogen Tunnelling In Thsupporting

confidence: 60%

Hydrogen Tunnelling as a Probe of the Involvement of Water Vibrational Dynamics in Aqueous Chemistry?

et al. 2019

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Our study of tunnelling in proton-coupled electron transfer (PCET) oxidation of ascorbate with hexacyanoferrate(III) follows the insights obtained from ultrafast 2D IR spectroscopy and theoretical studies of the vibrational water dynamics that led to the proposal of the involvement of collective intermolecular excitonic vibrational water dynamics in aqueous chemistry. To test the proposal, the hydrogen tunnelling modulation observed in the PCET reaction studied in the presence of low concentrations of various partial hydrophobic solutes in the water reaction system has been analyzed in terms of the proposed involvement of the collective intermolecular vibrational water dynamics in activation process in the case. The strongly linear correlation between common tunnelling signatures, isotopic values of Arrhenius prefactor ratios ln AH/AD and isotopic differences in activation enthalpies ΔΔH‡ (H,D) observed in the process in fairly diluted water solutions containing various partial hydrophobic solutes (such as dioxane, acetonitrile, ethanol, and quaternary ammonium ions) points to the common physical origin of the phenomenon in all the cases. It is suggested that the phenomenon can be rooted in an interplay of delocalized collective intermolecular vibrational dynamics of water correlated with vibrations of the coupled transition configuration, where the donor-acceptor oscillations, the motions being to some degree along the reaction coordinate, lead to modulation of hydrogen tunnelling in the reaction.

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Section: The Water Vibrational Dynamics and Hydrogen Tunnelling In Thsupporting

confidence: 60%

Hydrogen Tunnelling as a Probe of the Involvement of Water Vibrational Dynamics in Aqueous Chemistry?

et al. 2019

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“…1,11,36,38,39 In the last decade, an increasing number of studies also evaluated the structures and physico-chemical properties of imidazolium-and pyrrolidinium-based ILs as a function of hydrostatic pressure. [40][41][42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57] Zhao et al employed molecular dynamics (MD) simulations to investigate the effect of pressure on the interionic interactions of 1-butyl-3-methylimidazolium hexa-uorophosphate ([C 4 mim][PF 6 ]) IL and provided evidence for changes in the conformation in the alkyl chains of cations at high pressure (0.6 GPa). 41 Saouane et al evaluated the solidstate polymorphism of the same IL using single-crystal X-ray diffraction, Raman spectroscopy, and optical microscopy.…”

Section: Introductionmentioning

confidence: 99%

In situ nanoscale evaluation of pressure-induced changes in structural morphology of phosphonium phosphate ionic liquid at single-asperity contacts

Morales‐Collazo

Chrostowski

et al. 2022

RSC Adv.

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“…[24,25] The gauche/trans ratio with pressure change of [BMIM]Cl wasa lso investigated. [41,42] This gauche/trans ratio was also used to study the relationb etween the alkyl chain length and the inter/intramoleculari nteraction strength. [43] The relation between the proton exchange kinetics of C(2)-H and the gauche/ trans conformation ratio wasi nvestigated for [BMIM]BF 4 /D 2 O mixtures.…”

Section: Introductionmentioning

confidence: 99%

Raman Spectroscopic Study on Alkyl Chain Conformation in 1‐Butyl‐3‐methylimidazolium Ionic Liquids and their Aqueous Mixtures

et al. 2016

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Ionic liquids of 1-butyl-3-methylimidazolium ([BMIM]) cation with different anions (Cl , Br , I , and BF ), and their aqueous mixtures were investigated by using Raman spectroscopy and dispersion-included density functional theory (DFT). The characteristic Raman bands at 600 and 624 cm for two isomers of the butyl chain in the imidazolium cation showed significant changes in intensity for different anions as well as in aqueous solutions. The area ratio of these two bands followed the order I >Br >Cl >BF (in terms of the anion X in [BMIM]X), indicating that the butyl chain of [BMIM]I tends to adopt the trans conformation. The butyl chain was found to adopt the gauche conformation upon dilution, irrespective of the anion type. The Raman bands in the butyl C-H stretch region for [BMIM]X (X=Cl , Br , and I ) blueshifted significantly with the increase in the water concentration, whereas that for [BMIM]BF changed very little upon dilution. The blueshift in the C-H stretch region upon dilution also followed the order: [BMIM]I>[BMIM]Br>[BMIM]Cl>[BMIM]BF , the same order as the above trans conformation preference of the butyl chain in pure imidazolium ionic liquids, which suggested that the cation-anion interaction plays a role in determining the conformation of the chain.

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Conformations of 1-Butyl-3-methylimidazolium Chloride Probed by High Pressure Raman Spectroscopy

Cited by 31 publications

References 22 publications

Hydrogen Tunnelling as a Probe of the Involvement of Water Vibrational Dynamics in Aqueous Chemistry?

Hydrogen Tunnelling as a Probe of the Involvement of Water Vibrational Dynamics in Aqueous Chemistry?

In situ nanoscale evaluation of pressure-induced changes in structural morphology of phosphonium phosphate ionic liquid at single-asperity contacts

Raman Spectroscopic Study on Alkyl Chain Conformation in 1‐Butyl‐3‐methylimidazolium Ionic Liquids and their Aqueous Mixtures

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