Probing nitrite ion dynamics in Na NO  2  crystals by solid‐state  17 O  NMR | Zendy

Dai Yizhe | Zendy; Hung Ivan | Zendy; Gan Zhehong | Zendy; Wu Gang | Zendy

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Probing nitrite ion dynamics in Na NO 2 crystals by solid‐state 17 O NMR

Author(s) -

Dai Yizhe,

Hung Ivan,

Gan Zhehong,

Wu Gang

Publication year - 2016

Publication title -

concepts in magnetic resonance part a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.229

H-Index - 49

eISSN - 1552-5023

pISSN - 1546-6086

DOI - 10.1002/cmr.a.21409

Subject(s) - chemistry , solid state nuclear magnetic resonance , nmr spectra database , crystallography , ion , analytical chemistry (journal) , carbon 13 nmr satellite , nuclear magnetic resonance spectroscopy , j coupling , spectral line , nuclear magnetic resonance , stereochemistry , fluorine 19 nmr , physics , organic chemistry , astronomy

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 NO 2 − 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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