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Solid‐State 17O NMR Spectroscopy of Paramagnetic Coordination Compounds |
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| Authors: | Dr Xianqi Kong Dr Victor V Terskikh Rahul L Khade Liu Yang Amber Rorick Prof?Dr Yong Zhang Peng He Prof?Dr Yining Huang Prof?Dr Gang Wu |
| Affiliation: | 1. Department of Chemistry, Queen's University, Kingston, Ontario, K7L 3N6 (Canada);2. Department of Chemistry, University of Ottawa, Ottawa, Ontario, K1N 6N5 (Canada);3. Department of Chemistry, Chemical Biology, and Biomedical Engineering, Stevens Institute of Technology Castle Point on Hudson, Hoboken, New Jersey 07030 (USA);4. Department of Chemistry, University of Western Ontario, London, Ontario, N6A 5B7 (Canada) |
| 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. |
| Keywords: | coordination complexes density functional calculations hyperfine interactions 17O NMR spectroscopy paramagnetism |
