Bhargava, B. L. ; Balasubramanian, S. (2008) Ab initio molecular dynamics simulation of a 1-ethyl-3-methylimidazolium fluoride-hydrogen fluoride mixture The Journal of Physical Chemistry B, 112 (25). pp. 7566-7573. ISSN 1089-5647
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp801323g
Related URL: http://dx.doi.org/10.1021/jp801323g
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 79839 |
| Deposited On: | 30 Jan 2012 04:49 |
| Last Modified: | 30 Jan 2012 04:49 |
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