title: Solid-state ¹⁷O NMR spectroscopy of paramagnetic coordination compounds.
abstract: 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.
authors.affiliation: Department of Chemistry, Queen's University, Kingston, Ontario, K7L 3N6 (Canada).
authors.forename: Xianqi
authors.initials: X
authors.lastname: Kong
authors.forename: Victor V
authors.initials: VV
authors.lastname: Terskikh
authors.forename: Rahul L
authors.initials: RL
authors.lastname: Khade
authors.forename: Liu
authors.initials: L
authors.lastname: Yang
authors.forename: Amber
authors.initials: A
authors.lastname: Rorick
authors.forename: Yong
authors.initials: Y
authors.lastname: Zhang
authors.forename: Peng
authors.initials: P
authors.lastname: He
authors.forename: Yining
authors.initials: Y
authors.lastname: Huang
authors.forename: Gang
authors.initials: G
authors.lastname: Wu
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry; D003300:Copper / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008280:Magnetics; D008345:Manganese / Q000737:chemistry; D010103:Oxygen Isotopes / Q000737:chemistry; D011789:Quantum Theory; D014639:Vanadium / Q000737:chemistry
chemical_list: D056831:Coordination Complexes; D010103:Oxygen Isotopes; D014639:Vanadium; D008345:Manganese; D003300:Copper
keywords: 17O NMR spectroscopy; coordination complexes; density functional calculations; hyperfine interactions; paramagnetism