title: Structural properties of 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}amide ionic liquids: X-ray diffraction data and molecular dynamics simulations.
abstract: X-ray diffraction data for 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}amides are reported as a function of the length of the alkyl chain on the imidazolium ring. The measured diffraction patterns have been compared with the theoretical patterns calculated (from the geometries obtained) with molecular dynamics simulations. This provides a detailed description (at the atomistic level) of the morphology in the liquid state of these salts, highlighting the role played by the alkyl chain length. An analysis of the behavior of the hydrogen bonds that are formed between the imidazolium acidic protons and the anion is presented.
authors.affiliation: Department of Chemistry and CNISM, University of Rome Sapienza, Italy, P. A. Moro 5, 00185, Rome, Italy. bodo@caspur.it
authors.forename: Enrico
authors.initials: E
authors.lastname: Bodo
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Gontrani
authors.forename: Ruggero
authors.initials: R
authors.lastname: Caminiti
authors.forename: Natalia V
authors.initials: NV
authors.lastname: Plechkova
authors.forename: Kenneth R
authors.initials: KR
authors.lastname: Seddon
authors.forename: Alessandro
authors.initials: A
authors.lastname: Triolo