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Title: Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies

A combined experimental and theoretical approach reveals correlations of metal L-edge X-ray absorption energies to local charge and spin densities.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ;  [3] ;  [4] ;  [2] ; ORCiD logo [5] ;  [1] ; ORCiD logo [6] ; ORCiD logo [7] ; ORCiD logo [8] ;  [4] ; ORCiD logo [9] ;  [6] ; ORCiD logo [6] ; ORCiD logo [2] ; ORCiD logo [1]
  1. Institute for Methods and Instrumentation for Synchrotron Radiation Research; Helmholtz-Zentrum Berlin für Materialien und Energie GmbH; 12489 Berlin; Germany
  2. Department of Chemistry-Ångström Laboratory; Uppsala University; Sweden
  3. SSRL; SLAC National Accelerator Laboratory; Menlo Park; USA
  4. Institute for Nanometre Optics and Technology; Helmholtz-Zentrum Berlin für Materialien und Energie GmbH; 12489 Berlin; Germany
  5. The School of Chemistry; The University of Manchester at Harwell; OX11 OFA; UK
  6. Molecular Biophysics and Integrated Bioimaging Division; Lawrence Berkeley National Laboratory; Berkeley; USA
  7. Molecular Biophysics and Integrated Bioimaging Division; Lawrence Berkeley National Laboratory; Berkeley; USA; LCLS
  8. Institute for Methods and Instrumentation for Synchrotron Radiation Research; Helmholtz-Zentrum Berlin für Materialien und Energie GmbH; 12489 Berlin; Germany; Institut für Physik und Astronomie
  9. Stanford PULSE Institute; SLAC National Accelerator Laboratory; Menlo Park; USA
Publication Date:
Grant/Contract Number:
AC02-76SF00515; AC02-05CH11231; RGP0063/2013; P41GM103393; KAW-2013.0020; GM110501; GM55302
Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science Journal Volume: 9 Journal Issue: 33; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; Human Frontier Science Program (HFSP), Strasbourg (France); Swedish Research Council (SRC); Knut and Alice Wallenberg Foundation (Sweden); National Institutes of Health (NIH)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1461356

Kubin, Markus, Guo, Meiyuan, Kroll, Thomas, Löchel, Heike, Källman, Erik, Baker, Michael L., Mitzner, Rolf, Gul, Sheraz, Kern, Jan, Föhlisch, Alexander, Erko, Alexei, Bergmann, Uwe, Yachandra, Vittal, Yano, Junko, Lundberg, Marcus, and Wernet, Philippe. Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies. United Kingdom: N. p., Web. doi:10.1039/C8SC00550H.
Kubin, Markus, Guo, Meiyuan, Kroll, Thomas, Löchel, Heike, Källman, Erik, Baker, Michael L., Mitzner, Rolf, Gul, Sheraz, Kern, Jan, Föhlisch, Alexander, Erko, Alexei, Bergmann, Uwe, Yachandra, Vittal, Yano, Junko, Lundberg, Marcus, & Wernet, Philippe. Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies. United Kingdom. doi:10.1039/C8SC00550H.
Kubin, Markus, Guo, Meiyuan, Kroll, Thomas, Löchel, Heike, Källman, Erik, Baker, Michael L., Mitzner, Rolf, Gul, Sheraz, Kern, Jan, Föhlisch, Alexander, Erko, Alexei, Bergmann, Uwe, Yachandra, Vittal, Yano, Junko, Lundberg, Marcus, and Wernet, Philippe. 2018. "Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies". United Kingdom. doi:10.1039/C8SC00550H.
@article{osti_1461356,
title = {Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies},
author = {Kubin, Markus and Guo, Meiyuan and Kroll, Thomas and Löchel, Heike and Källman, Erik and Baker, Michael L. and Mitzner, Rolf and Gul, Sheraz and Kern, Jan and Föhlisch, Alexander and Erko, Alexei and Bergmann, Uwe and Yachandra, Vittal and Yano, Junko and Lundberg, Marcus and Wernet, Philippe},
abstractNote = {A combined experimental and theoretical approach reveals correlations of metal L-edge X-ray absorption energies to local charge and spin densities.},
doi = {10.1039/C8SC00550H},
journal = {Chemical Science},
number = 33,
volume = 9,
place = {United Kingdom},
year = {2018},
month = {7}
}

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