Liquid Structure of the Ionic Liquid 1,3-Dimethylimidazolium Bis{(trifluoromethyl)sulfonyl}amide

Neutron diffraction has been used to determine the liquid structure of 1,3-dimethylimidazolium bis{(trifluoromethyl)sulfonyl}amide ([dmim][NTf2]). Significantly smaller charge ordering is found in this liquid compared with analogous chloride and hexafluorophosphate salts due to the diffuse charge de...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2006-06, Vol.110 (24), p.12055-12061
Main Authors: Deetlefs, Maggel, Hardacre, Christopher, Nieuwenhuyzen, Mark, Padua, Agilio A. H, Sheppard, Oonagh, Soper, Alan K
Format: Article
Language:English
Subjects:
Chemical Sciences
Crystallography, X-Ray
Imidazoles - chemistry
Ions
Models, Molecular
Molecular Structure
or physical chemistry
Sulfonamides - chemistry
Theoretical and
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Summary:Neutron diffraction has been used to determine the liquid structure of 1,3-dimethylimidazolium bis{(trifluoromethyl)sulfonyl}amide ([dmim][NTf2]). Significantly smaller charge ordering is found in this liquid compared with analogous chloride and hexafluorophosphate salts due to the diffuse charge density and size of the [NTf2]- anion. This is manifested in a much larger cation−cation and cation−anion separation and an overlap of the cation−cation and cation−anion shells. Comparison of the liquid structure with the crystal structure reported by Holbrey et al. (Dalton Trans. 2004, 2267) indicates little correlation, for example, the [NTf2]- anion adopts a trans orientation predominantly in the liquid whereas a cis orientation is found in the solid phase.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp060924u