Molecular Structure and Interactions in the Ionic Liquid 1-Ethyl-3-methylimidazolium Trifluoromethanesulfonate.

  title={Molecular Structure and Interactions in the Ionic Liquid 1-Ethyl-3-methylimidazolium Trifluoromethanesulfonate.},
  author={Dheeraj Kumar Singh and Bernd Rathke and Johannes Kiefer and Arnulf Materny},
  journal={The journal of physical chemistry. A},
  volume={120 31},
Quantum chemical theory (DFT and MP2) and vibrational spectroscopy (ATR-IR and Raman) were employed to investigate the electronic structure and molecular interactions in the room-temperature ionic liquid 1-ethyl-3-methylimidazolium trifluoromethanesulfonate. Various possible conformers of a cation-anion pair based on their molecular interactions were simulated in the gas phase. All the different theoretical (MP2, B3LYP, and the dispersion-corrected wB97XD) methods assume the same ion-pair… CONTINUE READING


Publications referenced by this paper.
Showing 1-10 of 59 references

Interactions in 1-Ethyl-3-methyl imidazolium Tetracyanoborate Ion Pair: Spectroscopic and Density Functional Study

  • J. X. Mao, A. S. Lee, J. R. Kitchin, H. B. Nulwala, D. R. Luebke, K. Damodaran
  • J. Mol. Struct
  • 2013

Interactions of 1-Ethyl-3-methylimidazolium Trifluoromethanesulfonate Ionic Liquid with Alumina Nanoparticles and Organic Solvents Studied by Infrared Spectroscopy

  • J. M. Andanson, A. Baiker
  • J. Phys. Chem. C 2013,
  • 2013

Raman Scattering and DFT Calculations Used for Analyzing the Structural Features of DMSO in Water and Methanol

  • S. Singh, S. K. Srivastava, D. K. Singh
  • RSC Advances,
  • 2013

Similar Papers

Loading similar papers…