Solid-State 17O NMR Spectroscopy of Paramagnetic Coordination Compounds

Xianqi Kong, Victor V. Terskikh, Rahul L. Khade, Liu Yang, Amber Rorick, Yong Zhang, Peng He, Yining Huang, Gang Wu

Research output: Contribution to journalArticlepeer-review

45 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)4753-4757
Number of pages5
JournalAngewandte Chemie - International Edition
Volume54
Issue number16
DOIs
StatePublished - 13 Apr 2015

Keywords

  • O NMR spectroscopy
  • coordination complexes
  • density functional calculations
  • hyperfine interactions
  • paramagnetism

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