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Solid‐State 17 O NMR Spectroscopy of Paramagnetic Coordination Compounds
Author(s) -
Kong Xianqi,
Terskikh Victor V.,
Khade Rahul L.,
Yang Liu,
Rorick Amber,
Zhang Yong,
He Peng,
Huang Yining,
Wu Gang
Publication year - 2015
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201409888
Subject(s) - paramagnetism , chemistry , hyperfine structure , density functional theory , nuclear magnetic resonance spectroscopy , nmr spectra database , solid state nuclear magnetic resonance , spectroscopy , carbon 13 nmr satellite , spectral line , crystallography , metal , chemical shift , nuclear magnetic resonance , fluorine 19 nmr , computational chemistry , atomic physics , stereochemistry , physics , condensed matter physics , organic chemistry , astronomy , quantum mechanics
High‐quality solid‐state 17 O (I=5/2) NMR spectra can be successfully obtained for paramagnetic coordination compounds in which oxygen atoms are directly bonded to the paramagnetic metal centers. For complexes containing V III ( S =1), Cu II ( S =1/2), and Mn III ( S =2) metal centers, the 17 O isotropic paramagnetic shifts were found to span a range of more than 10 000 ppm. In several cases, high‐resolution 17 O NMR spectra were recorded under very fast magic‐angle spinning (MAS) conditions at 21.1 T. Quantum‐chemical computations using density functional theory (DFT) qualitatively reproduced the experimental 17 O hyperfine shift tensors.
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