Open AccessProbing 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
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 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 .