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New Experimental Evidences Regarding Conformational Equilibrium in Ammonium−Bis(trifluoromethanesulfonyl)imide Ionic Liquids
Author(s) -
Gontrani Lorenzo,
Trequattrini Francesco,
Palumbo Oriele,
Bencivenni Luigi,
Paolone Annalisa
Publication year - 2018
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201800442
Subject(s) - imide , ionic liquid , conformational isomerism , chemistry , alkyl , ion , infrared spectroscopy , ammonium , molecule , polymer chemistry , organic chemistry , catalysis
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.