Dynamic disorder in ammonium oxofluorotungstates (NH4)2WO2F4 and (NH4)3WO3F3 |
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| Authors: | E. I. Voit A. V. Voit A. A. Mashkovskii N. M. Laptash V. Ya. Kavun |
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| Affiliation: | (1) Institute of Chemistry, Far East Division, Russian Academy of Sciences, Vladivostok |
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| Abstract: | Ammonium oxofluorotungstates, (NH4)2WO2F4 and (NH4)3WO3F3, are characterized by vibration spectroscopy and quantum chemistry methods with the use of NMR 19F and 1H data. It is shown in the approximation of the density-functional theory that in isolated octahedrons [WO2F4]2? and [WO3F3]3? the mutual arrangement of oxygen atoms in cis-position corresponds to the energy minimum. The presence of intraspheric disorder in [WO3F3]3? (unlike [WO2F4]2?) explains the complex character of vibrational spectra of this anion and eliminates existent in the literature differences in their interpretation (between C 2v and C 3v structure variants). Models of intraspheric dynamics of [WO3F3]3? are discussed. |
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| Keywords: | ammonium oxofluorotungstates dynamic orientation disorder non-rigid octahedron quantum chemistry DFT vibrational spectroscopy |
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