Density Functional Theory Study of EmimBF4 Ionic Liquid Monomer and their Interaction with CO<sub>2</sub> in Ionic Liquid Environments: Insights from Vibrational Spectra Analysis

Authors

  • M. O. Rahman Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • M. E. Hassan Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • Z. Islam Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • P. D. Biswas Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • R. Raka Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • N. H. Sajib Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • Shuvam Das Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • M. T. Hossain Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • Shuvojit Das Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • M. M. Haque Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh
  • K. Dhar Shyamoli Textile Engineering College, University of Dhaka, Dhaka-1000, Bangladesh https://orcid.org/0000-0003-4265-3600

DOI:

https://doi.org/10.3329/jsr.v16i3.72684

Abstract

In order to improve our knowledge of cation-anion interactions in ionic liquids, we optimized the 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMImBF4]), and their interactions with CO2, with a focus on structural properties and vibrational behavior relevant to chemical applications such as carbon capture. By using density functional theory (DFT), the structures of the cation, anions, and cation-anion ion pairs of [EMImBF4] with CO2 were optimized. Vibrational spectroscopy was employed to emphasize structural properties, and vibrational frequencies of EMImBF4 and EMImBF4-CO2 (monomer) compounds were calculated. The scaled values were compared to experimental far-infrared and far-infrared Raman spectra to validate the theoretical findings.The study identified the most stable geometries of [EMImBF4] and [EMImBF4]-CO2 interactions, showing specific vibrational modes upon interaction with CO2 that align well with experimental data. These insights highlight the potential of [EMImBF4] in gas separation and capture, demonstrating its unique physicochemical properties and reinforcing the importance of understanding IL-CO2 interactions for developing efficient carbon capture technologies.

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Published

2024-09-02

How to Cite

Rahman, M. O., Hassan, M. E., Islam, Z., Biswas, P. D., Raka, R., Sajib, N. H., Das, S., Hossain, M. T., Das, S., Haque, M. M., & Dhar, K. (2024). Density Functional Theory Study of EmimBF4 Ionic Liquid Monomer and their Interaction with CO<sub>2</sub> in Ionic Liquid Environments: Insights from Vibrational Spectra Analysis . Journal of Scientific Research, 16(3), 917–925. https://doi.org/10.3329/jsr.v16i3.72684

Issue

Section

Section B: Chemical and Biological Sciences