New Experimental Evidences Regarding Conformational Equilibrium in Ammonium−Bis(trifluoromethanesulfonyl)imide Ionic Liquids1. Issue 20 (23rd July 2018)

• Record Type: Journal Article
• Authors: Gontrani, Lorenzo; Trequattrini, Francesco; Palumbo, Oriele; Bencivenni, Luigi; Paolone, Annalisa
• Is Part Of: Chemphyschem. Volume 19:Issue 20(2018)
• Page Start: 2776
• Page End: 2781
• Publication Date: 2018-07-23
• Subjects: conformational analysis -- force-field models -- ionic liquids -- TFSI -- X-ray scattering; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201800442
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: The X‐ray scattering patterns of the two ionic liquids, N‐trimethyl‐N‐propylammonium bis(trifluoromethanesulfonyl)imide (TMPA‐TFSI) and N‐trimethyl‐N‐hexylammonium bis(trifluoromethanesulfonyl)imide (TMHA‐TFSI), sharing a common anion and differing in the length of the alkyl chain of the cation, were measured at room temperature. Molecular dynamics calculations supported the interpretation of the data. The two force‐field models, GAFF and DLPOLY 4, were adopted to simulate the scattering patterns. Both of them are able to reproduce the main peaks of the experimental data; however, the DLPOLY model seems to better reproduce the finer details. Moreover, from the simulations, the concentration of the two conformers of TFSI are derived. The comparison with previously reported infrared spectroscopy measurements suggests that also under this aspect the DPOLY model has a better agreement with the experiments. Abstract : The conformational equilibrium of bis(trifluoromethanesulfonyl)imide is determined by energy dispersive X‐ray diffraction.