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Cr L-Edge X-ray Absorption Spectroscopy of CrIII(acac)3 in Solution with Measured and Calculated Absolute Absorption Cross Sections
Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Berlin, Germany.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Max-Born-Institut für Nichtlineare Optik und Kurzzeitspektroskopie, Berlin, Germany.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
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2018 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 122, no 29, p. 7375-7384Article in journal (Refereed) Published
Abstract [en]

X-ray absorption spectroscopy at the L-edge of 3d transition metals is widely used for probing the valence electronic structure at the metal site via 2p–3d transitions. Assessing the information contained in L-edge absorption spectra requires systematic comparison of experiment and theory. We here investigate the Cr L-edge absorption spectrum of high-spin chromium acetylacetonate CrIII(acac)3 in solution. Using a transmission flatjet enables determining absolute absorption cross sections and spectra free from X-ray-induced sample damage. We address the challenges of measuring Cr L absorption edges spectrally close to the O K absorption edge of the solvent. We critically assess how experimental absorption cross sections can be used to extract information on the electronic structure of the studied system by comparing our results of this CrIII (3d3) complex to our previous work on L-edge absorption cross sections of MnIII(acac)3 (3d4) and MnII(acac)2 (3d5). Considering our experimental uncertainties, the most insightful experimental observable for this d3(CrIII)–d4(MnIII)–d5(MnII) series is the L-edge branching ratio, and we discuss it in comparison to semiempirical multiplet theory and ab initio restricted active space calculations. We further discuss and analyze trends in integrated absorption cross sections and correlate the spectral shapes with the local electronic structure at the metal sites.

Place, publisher, year, edition, pages
2018. Vol. 122, no 29, p. 7375-7384
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-357211DOI: 10.1021/acs.jpcb.8b04190ISI: 000440519900017PubMedID: 29957942OAI: oai:DiVA.org:uu-357211DiVA, id: diva2:1238502
Funder
NIH (National Institute of Health), GM110501; GM126289 ;GM55302German Research Foundation (DFG), DEG-NI 492/11-1Knut and Alice Wallenberg Foundation, KAW-2013.0020Swedish Research CouncilSwedish National Infrastructure for Computing (SNIC), snic2016-1-464National Supercomputer Centre (NSC), Sweden, snic2016-1-508Available from: 2018-08-13 Created: 2018-08-13 Last updated: 2018-11-05Bibliographically approved

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Guo, MeiyuanKällman, ErikLundberg, Marcus

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