Structure and intermolecular interactions in ionic liquid 1‐ethyl‐3‐methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations DOI
Sergey A. Katsyuba, Stefan Grimme

Journal of Computational Chemistry, Journal Year: 2024, Volume and Issue: 45(32), P. 2719 - 2726

Published: Aug. 14, 2024

The recently developed efficient protocol to explicit quantum mechanical modeling of structure and IR spectra liquids solutions (S. A. Katsyuba, S. Spicher, T. P. Gerasimova, Grimme, J. Phys. Chem. B 2020, 124, 6664) is applied ionic liquid (IL) 1-ethyl-3-methylimidazolium bromide (EmimBr), its C2-deuterated analog [Emim-d]Br aqueous solutions. It shown that the solvation strongly modifies frequencies intensities CH/CD stretching vibrations (νCH/νCD) imidazolium ring. main vibrational spectroscopic features neat IL are reproduced by simulations for a cluster (EmimBr)

Language: Английский

Structure and intermolecular interactions in ionic liquid 1‐ethyl‐3‐methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations DOI
Sergey A. Katsyuba, Stefan Grimme

Journal of Computational Chemistry, Journal Year: 2024, Volume and Issue: 45(32), P. 2719 - 2726

Published: Aug. 14, 2024

The recently developed efficient protocol to explicit quantum mechanical modeling of structure and IR spectra liquids solutions (S. A. Katsyuba, S. Spicher, T. P. Gerasimova, Grimme, J. Phys. Chem. B 2020, 124, 6664) is applied ionic liquid (IL) 1-ethyl-3-methylimidazolium bromide (EmimBr), its C2-deuterated analog [Emim-d]Br aqueous solutions. It shown that the solvation strongly modifies frequencies intensities CH/CD stretching vibrations (νCH/νCD) imidazolium ring. main vibrational spectroscopic features neat IL are reproduced by simulations for a cluster (EmimBr)

Language: Английский

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