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

doi:10.1002/anie.201409888

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

Department of Chemistry and Chemical Biology

Queen's University Kingston
University of Ottawa
Stevens Institute of Technology
Western University

Research output: Contribution to journal › Article › peer-review

46 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 V^III (S=1), Cu^II (S=1/2), and Mn^III (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 language	English
Pages (from-to)	4753-4757
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	54
Issue number	16
DOIs	https://doi.org/10.1002/anie.201409888
State	Published - 13 Apr 2015

Keywords

O NMR spectroscopy
coordination complexes
density functional calculations
hyperfine interactions
paramagnetism

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10.1002/anie.201409888

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title = "Solid-State 17O NMR Spectroscopy of Paramagnetic Coordination Compounds",

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 = "O NMR spectroscopy, coordination complexes, density functional calculations, hyperfine interactions, paramagnetism",

author = "Xianqi Kong and Terskikh, \{Victor V.\} and Khade, \{Rahul L.\} and Liu Yang and Amber Rorick and Yong Zhang and Peng He and Yining Huang and Gang Wu",

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doi = "10.1002/anie.201409888",

language = "English",

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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

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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Solid-State ¹⁷O NMR Spectroscopy of Paramagnetic Coordination Compounds

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Keywords

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