Probing nitrite ion dynamics in Na<scp>NO</scp><sub>2</sub> crystals by solid‐state <sup>17</sup>O <scp>NMR</scp>
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Bibliographic record
Abstract
Abstract We report a solid‐state 17 O ( I = 5/2) NMR study of the nitrite ion dynamics in crystalline Na NO 2 . Variable temperature ( VT ) 17 O NMR spectra were recorded at 3 magnetic fields, 11.7, 14.1, and 21.1 T. The VT 17 O NMR data suggest that the ion in the ferroelectric phase of Na NO 2 undergoes 2‐fold flip motion about the crystallographic b axis and the corresponding rotational barrier is 68 ± 5 kJ mol −1 . We also obtained a 2D 17 O EXSY spectrum for a stationary sample of Na NO 2 at 250 K, which, in combination with 1D 17 O NMR spectral analyses, allowed precise determination of the relative orientation between the 17 O quadrupolar coupling and chemical shift tensors in the molecular frame of reference. The experimentally determined 17 O NMR tensors for Na NO 2 were in agreement with quantum chemical calculations produced by a periodic DFT code BAND .
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| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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