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Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
Stanford Univ, PULSE Inst, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-9418-6579
Lund Univ, Dept Chem Phys, POB 12, S-422100 Lund, Sweden;Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark.
Stanford Univ, PULSE Inst, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA;Lund Univ, Dept Chem Phys, POB 12, S-422100 Lund, Sweden;Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark.
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2020 (English)In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 11, no 1, article id 634Article in journal (Refereed) Published
Abstract [en]

The non-equilibrium dynamics of electrons and nuclei govern the function of photoactive materials. Disentangling these dynamics remains a critical goal for understanding photoactive materials. Here we investigate the photoinduced dynamics of the [Fe(bmip)2]2+ photosensitizer, where bmip = 2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine, with simultaneous femtosecond-resolution Fe Kα and Kβ X-ray emission spectroscopy (XES) and X-ray solution scattering (XSS). This measurement shows temporal oscillations in the XES and XSS difference signals with the same 278 fs period oscillation. These oscillations originate from an Fe-ligand stretching vibrational wavepacket on a triplet metal-centered (3MC) excited state surface. This 3MC state is populated with a 110 fs time constant by 40% of the excited molecules while the rest relax to a 3MLCT excited state. The sensitivity of the Kα XES to molecular structure results from a 0.7% average Fe-ligand bond length shift between the 1 s and 2p core-ionized states surfaces.

Place, publisher, year, edition, pages
2020. Vol. 11, no 1, article id 634
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Physical Chemistry Atom and Molecular Physics and Optics
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URN: urn:nbn:se:uu:diva-407449DOI: 10.1038/s41467-020-14468-wISI: 000513245600024PubMedID: 32005815OAI: oai:DiVA.org:uu-407449DiVA, id: diva2:1416740
Funder
Knut and Alice Wallenberg Foundation, KAW-2013.0020Knut and Alice Wallenberg Foundation, KAW 2014.0370EU, European Research Council, ERCStG-259709Stiftelsen Olle Engkvist ByggmästareEuropean Regional Development Fund (ERDF), VEKOP-2.3.2-16-2017-00015Carl Tryggers foundation Available from: 2020-03-25 Created: 2020-03-25 Last updated: 2020-03-25Bibliographically approved

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