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A combined solid-state ¹H, ¹³C, ¹⁷O NMR and periodic DFT study of hyperfine coupling tensors in paramagnetic copper(II) compounds

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DOIResolve DOI: https://doi.org/10.1016/j.ssnmr.2024.101945
AuthorSearch for: ; Search for: 1ORCID identifier: https://orcid.org/0000-0003-1514-2610; Search for:
Affiliation
  1. National Research Council Canada. Metrology Research Centre
FormatText, Article
Subjectcopper compounds; isomers; nuclear magnetic resonance; paramagnetism; NMR spectroscopy; mugineic acid; quadrupolar nuclei
Abstract
We report solid-state ¹H, ¹³C, and ¹⁷O NMR determination of hyperfine coupling tensors (A-tensors) in several paramagnetic Cu(II) (d⁹, S=1/2) complexes: trans-Cu(DL-Ala)₂·H₂¹⁷O, Cu([1–¹³C]acetate)₂·H₂O, Cu([2–¹³C]acetate)₂·H₂O, and Cu(acetate)₂·H₂¹⁷O. Using these new experimental results and some A-tensor data available in the literature for trans-Cu(L-Ala)₂ and K₂CuCl₄·2H₂O, we were able to examine the accuracy of A-tensor computation from a periodic DFT method implemented in the BAND program. We evaluated A-tensors on ¹H (I=1/2), ¹³C (I=1/2), ¹⁴N (I=1), ¹⁷O (I=5/2), ³⁹K (I=3/2), ³⁵Cl (I=3/2), and ⁶³Cu (I=3/2) nuclei over a range spanning more than 3 orders of magnitude. We found that the BAND code can reproduce reasonably well the experimental results for both A-tensors and nuclear quadrupole coupling tensors.
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PublisherElsevier
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  • Solid State Nuclear Magnetic Resonance 132, 101945 (25 June 2024): 1–11.
LanguageEnglish
Peer reviewedYes
IdentifierS0926204024000316
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Record identifier9b26d3a3-4e7e-4dc6-9d58-8a0e6b4741af
Record created2024-08-22
Record modified2024-09-17
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