Ab initio molecular dynamics simulation of a 1-ethyl-3-methylimidazolium fluoride-hydrogen fluoride mixture.
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.
Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560 064, India.
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Bhargava
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Balasubramanian