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Published on: March 24, 2018
Ab initio molecular dynamics simulation of a 1-ethyl-3-methylimidazolium fluoride-hydrogen fluoride mixture
B L Bhargava1, S Balasubramanian
1Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560 064, India.
Abstract:
The intermolecular structure and dynamics of an acidic 1-ethyl-3-methylimidazolium fluoride-hydrogen fluoride solution ([emim][F].2.3HF) have been studied through a Car-Parrinello molecular dynamics simulation. The calculated structure factor is found to be in good agreement with X-ray scattering data. The solution consists of [emim] cations and polyfluoride anions of the kind F(HF)n(-). With increasing n, the length of the H-F covalent bond in the polyfluoride species is found to decrease, with a concomitant blue shift in the frequency of its stretching mode. Evidence for the presence of a hydrogen bond between the acidic ring hydrogen of the cation and the fluoride ion is presented.
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