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

@article{Singh2016MolecularSA,
  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},
  year={2016},
  volume={120 31},
  pages={6274-86}
}
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

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