TY - JOUR
T1 - Solid-State 17O NMR Spectroscopy of Paramagnetic Coordination Compounds
AU - Kong, Xianqi
AU - Terskikh, Victor V.
AU - Khade, Rahul L.
AU - Yang, Liu
AU - Rorick, Amber
AU - Zhang, Yong
AU - He, Peng
AU - Huang, Yining
AU - Wu, Gang
N1 - Publisher Copyright:
© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2015/4/13
Y1 - 2015/4/13
N2 - High-quality solid-state 17O (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 VIII (S=1), CuII (S=1/2), and MnIII (S=2) metal centers, the 17O isotropic paramagnetic shifts were found to span a range of more than 10 000 ppm. In several cases, high-resolution 17O 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 17O hyperfine shift tensors.
AB - High-quality solid-state 17O (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 VIII (S=1), CuII (S=1/2), and MnIII (S=2) metal centers, the 17O isotropic paramagnetic shifts were found to span a range of more than 10 000 ppm. In several cases, high-resolution 17O 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 17O hyperfine shift tensors.
KW - O NMR spectroscopy
KW - coordination complexes
KW - density functional calculations
KW - hyperfine interactions
KW - paramagnetism
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U2 - 10.1002/anie.201409888
DO - 10.1002/anie.201409888
M3 - Article
C2 - 25694203
AN - SCOPUS:84923468053
SN - 1433-7851
VL - 54
SP - 4753
EP - 4757
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 16
ER -