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Disentangling Transient Charge Density and Metal-Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering
- Jay, Raphael M. (author)
-
- Norell, Jesper (author)
- Stockholms universitet,Fysikum
- Eckert, Sebastian (author)
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- Hantschmann, Markus (author)
- Beye, Martin (author)
- Kennedy, Brian (author)
- Quevedo, Wilson (author)
- Schlotter, William F. (author)
- Dakovski, Georgi L. (author)
- Minitti, Michael P. (author)
- Hoffmann, Matthias C. (author)
- Mitra, Ankush (author)
- Moeller, Stefan P. (author)
- Nordlund, Dennis (author)
- Zhang, Wenkai (author)
- Liang, Huiyang W. (author)
- Kunnus, Kristian (author)
- Kubicek, Katharina (author)
- Techert, Simone A. (author)
- Wernet, Philippe (author)
- Gaffney, Kelly (author)
- Föhlisch, Alexander (author)
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- (creator_code:org_t)
- 2018-06-11
- 2018
- English.
- In: The Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185. ; 9:12, s. 3538-3543
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Soft X-ray spectroscopies are ideal probes of the local valence electronic structure of photocatalytically active metal sites. Here, we apply the selectivity of time resolved resonant inelastic X-ray scattering at the iron L-edge to the transient charge distribution of an optically excited charge-transfer state in aqueous ferricyanide. Through comparison to steady-state spectra and quantum chemical calculations, the coupled effects of valence-shell closing and ligand-hole creation are experimentally and theoretically disentangled and described in terms of orbital occupancy, metal-ligand covalency, and ligand field splitting, thereby extending established steady-state concepts to the excited-state domain. pi-Back-donation is found to be mainly determined by the metal site occupation, whereas the ligand hole instead influences sigma-donation. Our results demonstrate how ultrafast resonant inelastic X-ray scattering can help characterize local charge distributions around catalytic metal centers in short-lived charge-transfer excited states, as a step toward future rationalization and tailoring of photocatalytic capabilities of transition-metal complexes.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- teoretisk fysik
- Theoretical Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
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- Schlotter, Willi ...
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- Minitti, Michael ...
- Hoffmann, Matthi ...
- Mitra, Ankush
- Moeller, Stefan ...
- Nordlund, Dennis
- Zhang, Wenkai
- Liang, Huiyang W ...
- Kunnus, Kristian
- Kubicek, Kathari ...
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- Wernet, Philippe
- Gaffney, Kelly
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