Ion-pair structure of vaporized ionic liquid studied by matrix-isolation FTIR spectroscopy with DFT calculations: a case of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate.
The matrix-isolation infrared spectrum of a thermally evaporated ionic liquid, 1-ethyl-3-methylimidazolium trifluoromethanesulfonate ([Emim][OTf]), was measured by FTIR spectroscopy and analyzed with the aid of DFT calculations. The main chemical species in the observed IR spectrum was mainly identified as the 1:1 cation-anion pair, which corresponds to the second stable ion-pair structure bonded through five hydrogen bonds between three O atoms of the anion side and four H atoms of the cation.
Department of Chemistry, Graduate School of Science and Engineering, Tokyo Institute of Technology, 2-12-1 H57 Ohokayama, Meguro-ku, Tokyo 152-8551, Japan. akai.n.ab@m.titech.ac.jp
Nobuyuki
N
Akai
Akio
A
Kawai
Kazuhiko
K
Shibuya
D006860:Hydrogen Bonding; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D008698:Mesylates / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D014835:Volatilization
C556629:1-ethyl-3-methylimidazolium trifluoromethanesulfonate; D007093:Imidazoles; D052578:Ionic Liquids; D007477:Ions; D008698:Mesylates