Journal article
Crystal Structure, Vibrational Spectroscopy and ab Initio Density Functional Theory Calculations on the Ionic Liquid forming 1,1,3,3-Tetramethylguanidinium bis{(trifluoromethyl)sulfonyl}amide
Energy and Materials, Department of Chemistry, Technical University of Denmark1
Department of Chemistry, Technical University of Denmark2
Sustainable and Green Chemistry, Department of Chemistry, Technical University of Denmark3
X-ray Crystallography, Department of Chemistry, Technical University of Denmark4
The salt 1,1,3,3-tetramethylguanidinium bis{(trifluoromethyl)sulfonyl}amide, [((CH3)(2)N)(2)C=NH2](+)[N(SO2-CF3)(2)](-) or [tmgH][NTf2], easily forms an ionic liquid with high SO2 absorbing capacity. The crystal structure of the salt was determined at 120(2) K by X-ray diffraction. The structure was found to be monoclinic, space group P2(1)/n with a = 11.349(2), b = 11.631(2), c = 11.887(2) angstrom, and beta = 90.44(3)degrees.
Raman and IR spectra are presented and interpreted. The results are interpreted using ab initio quantum mechanics calculations that also predicted vibrational spectra. The relationship between the transoid (C-2 symmetry) structure of the [NTf2](-) ion and the conformationally sensitive bands is discussed.
| Language: | English |
|---|---|
| Year: | 2009 |
| Pages: | 8878-8886 |
| ISSN: | 15205207 and 15206106 |
| Types: | Journal article |
| DOI: | 10.1021/jp902745j |
| ORCIDs: | Berg, Rolf W. , Riisager, Anders , Fehrmann, Rasmus and Harris, Pernille |
