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2016-06-01Zeitschriftenartikel DOI: 10.1088/1742-6596/712/1/012134
Biomimetic mono- and dinuclear Ni(I) and Ni(II) complexes studied by X-ray absorption and emission spectroscopy and quantum chemical calculations
Schuth, Nils cc
Gehring, H.
Horn, Bettina
Holze, Patrick
Kositzki, Ramona
Schrapers, Peer
Limberg, Christian cc
Haumann, Michael cc
Mathematisch-Naturwissenschaftliche Fakultät
Five biomimetic mono- or dinuclear nickel complexes featuring Ni(I) or Ni(II) sites were studied by X-ray absorption and emission spectroscopy and DFT calculations. Ni K-edge XANES spectra and Kβ main and satellite emission lines were collected on powder samples. The pre-edge absorption transitions (core-to-valence excitation) and Kβ2,5 emission transitions (valence-to-core decay) were calculated using DFT (TPSSh/TZVP) on crystal structures. This yielded theoretical ctv and vtc spectra in near-quantitative agreement with the experiment, showing the adequacy of the DFT approach for electronic structure description, emphasizing the sensitivity of the XAS/XES spectra for ligation/redox changes at nickel, and revealing the configuration of unoccupied and occupied valence levels, as well as the spin-coupling modes in the dinuclear complexes. XAS/XES-DFT is valuable for molecular and electronic structure analysis of synthetic complexes and of nickel centers in H2 or COx converting metalloenzymes.
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DOI
10.1088/1742-6596/712/1/012134
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https://doi.org/10.1088/1742-6596/712/1/012134
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<a href="https://doi.org/10.1088/1742-6596/712/1/012134">https://doi.org/10.1088/1742-6596/712/1/012134</a>