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Effect of Bulky Anion around the Dication on the Electronic Structure and Normal Frequencies in 1,3-Bis(3-methylimidazolium-1-yl)propane Bis(trifluoromethanesulfonyl)imide Ionic Liquid.

ABSTRACT: A manifestation of hydrogen bonding between the dication and anions attributed to their relative position of the anions around the cation can influence both the conformational equilibrium and the physical properties of ionic liquids. With this view, we studied the electronic structure and normal frequencies using density functional theory calculations to analyze the hydrogen-bonding interactions in dicationic ionic liquids. The conformers are distinguished based on the hydrogen-bonding sites of the cation and anion. The weak hydrogen bonding between the dication and anions in dication ionic liquids can lead to greater conformational equilibrium compared to the monocation system. Consequences of these interactions for the vibrational spectrum are analyzed to provide an insight into the conformational equilibrium in dicationic ionic liquids at the molecular level.

SUBMITTER: Dhumal NR

PROVIDER: S-EPMC8444328 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Temperature-Dependent Electrochemical Stability Window of Bis(trifluoromethanesulfonyl)imide and Bis(fluorosulfonyl)imide Anion Based Ionic Liquids.

Project description:The electrochemical stability of 22 commercially available hydrophobic ionic liquids was measured at different temperatures (288.15, 298.15, 313.15, 333.15 and 358.15 K), to systematically investigate ionic liquids towards electrolytes for supercapacitors in harsh weather conditions. Bis(trifluoromethanesulfonyl)imide and bis(fluorosulfonyl)imide anions in combination with 1-Butyl-1-methylpyrrolidinium, 1-Ethyl-3-methylimidazolium, N-Ethyl-N, N-dimethyl-N(2methoxyethyl)ammonium, 1-Methyl-1-(2-methoxyethyl)pyrrolidinium, N-Pentyl-N-methylpyrrolidinium, N, N-Diethyl-N-methyl-N-propylammonium, N, N-Dimethyl-N-ethyl-N-benzyl ammonium, N, N-Dimethyl-N-Ethyl-N-phenylethylammonium, N-Butyl-N-methylpiperidinium, 1-Methyl-1-propylpiperidinium, N-Tributyl-N-methylammonium, N-Trimethyl-N-butylammonium, N-Trimethyl-N-butylammonium, N-Trimethyl-N-propylammonium, N-Propyl-N-methylpyrrolidinium cations were selected for the study. Linear regression with a numerical model was used in combination with voltammetry experiments to deduce the temperature sensitivity of both anodic and cathodic potential limits (defining the electrochemical stability window), in addition to extrapolating results to 283.15 and 363.15 K. We evaluated the influence of the cations, anions, and the presence of functional groups on the observed electrochemical stability window which ranged from 4.1 to 6.1 V.

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Project description:These data and analyses support the research article "Low-flammable electrolytes with fluoroethylene carbonate based solvent mixtures and lithium bis(trifluoromethanesulfonyl)-imide (LiTFSI) for lithium-ion batteries" [1]. The data and analyses presented here include fitted data for density measurements, temperature dependence of density and specific volume of the mixtures, detailed viscosity measurements and conductivity data, current density plots with respect to anodic aluminum dissolution, half-cell C-rate capability of mixtures with the additives used in research article as well as the SEM images and EDX data of the full-cell with the electrolyte selected and controlled.

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| S-EPMC8431572 | biostudies-literature

A Poly(ethylene oxide)/Lithium bis(trifluoromethanesulfonyl)imide-Coated Polypropylene Membrane for a High-Loading Lithium-Sulfur Battery.

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Isothermal and Nonisothermal Crystallization Kinetics of Poly(ε-caprolactone) Blended with a Novel Ionic Liquid, 1-Ethyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide.

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| S-EPMC7496526 | biostudies-literature

Measurements of Activity Coefficients at Infinite Dilution for Organic Solutes in the Ionic Liquids N-Ethyl- and N-Octyl-N-methylmorpholinium Bis(trifluoromethanesulfonyl)imide. A Useful Tool for Solvent Selection.

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| S-EPMC7037026 | biostudies-literature

Fast Bulky Anion Conduction Enabled by Free Shuttling Phosphonium Cations.

Project description:Highly conductive anion-exchange membranes (AEMs) are desirable for applications in various energy storage and conversion technologies. However, conventional AEMs with bulky HCO3 - or Br- as counterion generally exhibit low conductivity because the covalent bonding restrains the tethered cationic group's mobility and rotation. Here, we report an alternative polyrotaxane AEM with nontethered and free-shuttling phosphonium cation. As proved by temperature-dependent NMR, solid-state NMR, and molecular dynamics simulation, the phosphonium cation possesses a thermally trigged shuttling behavior, broader extension range, and greater mobility, thus accelerating the diffusion conduction of bulky anions. Owing to this striking feature, high HCO3 - conductivity of 105 mS cm-1 at 90°C was obtained at a relatively lower ion-exchange capacity of 1.17 mmol g-1. This study provides a new concept for developing highly conductive anion-exchange membranes and will catalyze the exploration of new applications for polyrotaxanes in ion conduction processes.

| S-EPMC8426568 | biostudies-literature

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