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  Direct observation of nuclear reorganization driven by ultrafast spin transitions

Jiang, Y., Liu, L. C., Sarracini, A., Krawczyk, K. M., Wentzell, J. S., Lu, C., et al. (2020). Direct observation of nuclear reorganization driven by ultrafast spin transitions. Nature Communications, 11(1): 1530. doi:10.1038/s41467-020-15187-y.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-E924-C Version Permalink: http://hdl.handle.net/21.11116/0000-0006-0FF6-5
Genre: Journal Article

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https://dx.doi.org/10.1038/s41467-020-15187-y (Publisher version)
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 Creators:
Jiang, Y.1, Author              
Liu, L. C.2, Author
Sarracini, A.2, Author
Krawczyk, K. M.2, Author
Wentzell, J. S.2, Author
Lu, C.2, Author
Field, E. L.2, Author
Matar, S. F.3, Author
Gawelda, W.4, 5, Author
Müller-Werkmeister, H. M.6, Author
Miller, R. J. D.1, 2, Author              
Affiliations:
1Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
2Departments of Chemistry and Physics, University of Toronto, ou_persistent22              
3Lebanese German University, LGU, Sahel-Alma Campus, ou_persistent22              
4European XFEL, ou_persistent22              
5Faculty of Physics, Adam Mickiewicz University, ou_persistent22              
6Institute of Chemistry, University of Potsdam, ou_persistent22              

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 Abstract: One of the most basic molecular photophysical processes is that of spin transitions and intersystem crossing between excited states surfaces. The change in spin states affects the spatial distribution of electron density through the spin orbit coupling interaction. The subsequent nuclear reorganization reports on the full extent of the spin induced change in electron distribution, which can be treated similarly to intramolecular charge transfer with effective reaction coordinates depicting the spin transition. Here, single-crystal [FeII(bpy)3] (PF6)2, a prototypical system for spin crossover (SCO) dynamics, is studied using ultrafast electron diffraction in the single-photon excitation regime. The photoinduced SCO dynamics are resolved, revealing two distinct processes with a (450 ± 20)-fs fast component and a (2.4 ± 0.4)-ps slow component. Using principal component analysis, we uncover the key structural modes, ultrafast Fe–N bond elongations coupled with ligand motions, that define the effective reaction coordinate to fully capture the relevant molecular reorganization.

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Language(s): eng - English
 Dates: 2019-07-032020-02-112020-03-23
 Publication Status: Published online
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 Rev. Method: Peer
 Identifiers: DOI: 10.1038/s41467-020-15187-y
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Grant ID : 623994
Funding program : Funding Programme 7 (FP7)
Funding organization : European Commission (EC)

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Title: Nature Communications
  Abbreviation : Nat. Commun.
Source Genre: Journal
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Publ. Info: London : Nature Publishing Group
Pages: - Volume / Issue: 11 (1) Sequence Number: 1530 Start / End Page: - Identifier: ISSN: 2041-1723
CoNE: https://pure.mpg.de/cone/journals/resource/2041-1723