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2016-06-01Zeitschriftenartikel DOI: 10.18452/24514
Biomimetic mono- and dinuclear Ni(I) and Ni(II) complexes studied by X-ray absorption and emission spectroscopy and quantum chemical calculations
dc.contributor.authorSchuth, Nils
dc.contributor.authorGehring, H.
dc.contributor.authorHorn, Bettina
dc.contributor.authorHolze, Patrick
dc.contributor.authorKositzki, Ramona
dc.contributor.authorSchrapers, Peer
dc.contributor.authorLimberg, Christian
dc.contributor.authorHaumann, Michael
dc.date.accessioned2022-04-21T17:14:36Z
dc.date.available2022-04-21T17:14:36Z
dc.date.issued2016-06-01none
dc.date.updated2022-03-18T23:06:00Z
dc.identifier.issn1742-6588
dc.identifier.urihttp://edoc.hu-berlin.de/18452/25184
dc.description.abstractFive 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.eng
dc.language.isoengnone
dc.publisherHumboldt-Universität zu Berlin
dc.rights(CC BY 3.0) Attribution 3.0 Unportedger
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.subject.ddc530 Physiknone
dc.subject.ddc541 Physikalische Chemienone
dc.titleBiomimetic mono- and dinuclear Ni(I) and Ni(II) complexes studied by X-ray absorption and emission spectroscopy and quantum chemical calculationsnone
dc.typearticle
dc.identifier.urnurn:nbn:de:kobv:11-110-18452/25184-3
dc.identifier.doihttp://dx.doi.org/10.18452/24514
dc.type.versionpublishedVersionnone
local.edoc.pages4none
local.edoc.type-nameZeitschriftenartikel
local.edoc.container-typeperiodical
local.edoc.container-type-nameZeitschrift
dc.description.versionPeer Reviewednone
dc.identifier.eissn1742-6596
dc.description.event16th International Conference on X-ray Absorption Fine Structure (XAFS16) 23-28 August 2015, Karlsruhe, Germanynone
dcterms.bibliographicCitation.doi10.1088/1742-6596/712/1/012134none
dcterms.bibliographicCitation.journaltitleJournal of physicsnone
dcterms.bibliographicCitation.volume712none
dcterms.bibliographicCitation.issue1none
dcterms.bibliographicCitation.articlenumber012134none
dcterms.bibliographicCitation.originalpublishernameIOP Publ.none
dcterms.bibliographicCitation.originalpublisherplaceBristolnone
bua.departmentMathematisch-Naturwissenschaftliche Fakultätnone

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