Vibrational spectral dynamics and ion-probe interactions of the hydrogen-bonded liquids in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide

Biswas, A. and Mallik, B.S. (2022) Vibrational spectral dynamics and ion-probe interactions of the hydrogen-bonded liquids in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide. Chemical Physics, 559 (111519). pp. 1-13. ISSN 0301-0104

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Abstract

We investigate ion-probe interactions within the molecular liquid, examine dynamics, and interpret the vibrational spectral dynamics of the mixtures of ionic liquid, 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [EMIm][NTf2] with the probes of varying alkyl chain length – HOD, methanol-d4, ethanol-d6. Structural analysis depicts pronounced interactions of the oxygen atom of HOD with the corresponding anionic oxygen site rather than the hydrogen atom located at the two-position of the imidazolium ring. Our computed frequency distribution for each of the probes in IL exhibits similarity with the experimental linear FT-IR spectrum. We further performed the orientational anisotropy calculations; the ion reorientation plays a significant role in determining the transport properties in ILs. The results of rotational anisotropy of the O-D bond vector reflect the hydrogen bond length-scale fluctuations and collective reorientation associated with the complete structural reorganization of the probe modes. Our findings in this study agree well with the earlier experimental and simulation studies. © 2022 Elsevier B.V.

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IITH Creators:
IITH CreatorsORCiD
Mallik, Bhabani Shankarhttp://orcid.org/0000-0001-9657-1497
Item Type: Article
Additional Information: Aritri Biswas likes to thank the Ministry of Education, India, for her Ph.D. fellowship.
Uncontrolled Keywords: Hydrogen bonding, Ionic liquids, Molecular dynamics simulations, Spectroscopy
Subjects: Chemistry
Divisions: Department of Chemistry
Depositing User: . LibTrainee 2021
Date Deposited: 22 Jun 2022 10:11
Last Modified: 28 Jun 2022 06:29
URI: http://raiith.iith.ac.in/id/eprint/9347
Publisher URL: https://doi.org/10.1016/j.chemphys.2022.111519
OA policy: https://v2.sherpa.ac.uk/id/publication/12887
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