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  Time-Resolved X-ray Spectroscopy in the Water Window: Elucidating Transient Valence Charge Distributions in an Aqueous Fe(II) Complex

Kuiken, B. E. V., Cho, H., Hong, K., Khalil, M., Schoenlein, R. W., Kim, T. K., et al. (2016). Time-Resolved X-ray Spectroscopy in the Water Window: Elucidating Transient Valence Charge Distributions in an Aqueous Fe(II) Complex. The Journal of Physical Chemistry Letters, 7(3), 465-470. doi:10.1021/acs.jpclett.5b02509.

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http://dx.doi.org/10.1021/acs.jpclett.5b02509 (Publisher version)
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 Creators:
Kuiken, Benjamin E. Van1, Author
Cho, Hana2, 3, Author
Hong, Kiryong3, Author
Khalil, Munira1, Author
Schoenlein, Robert W.2, Author
Kim, Tae Kyu3, Author
Huse, Nils4, 5, Author              
Affiliations:
1Department of Chemistry, University of Washington, Seattle, Washington 98195, United States, ou_persistent22              
2Ultrafast X-ray Science Laboratory, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, ou_persistent22              
3Department of Chemistry and Chemistry Institute of Functional Materials, Pusan National University, Busan 46241, Republic of Korea, ou_persistent22              
4Ultrafast Molecular Dynamics, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938289              
5Department of Physics, University of Hamburg, and Center for Free-Electron Laser Science, 22761 Hamburg, Germany, ou_persistent22              

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 Abstract: Time-resolved nitrogen-1s spectroscopy in the X-ray water window is presented as a novel probe of metal–ligand interactions and transient states in nitrogen-containing organic compounds. New information on iron(II) polypyridyl complexes via nitrogen core-level transitions yields insight into the charge density of the photoinduced high-spin state by comparing experimental results with time-dependent density functional theory. In the transient high-spin state, the 3d electrons of the metal center are more delocalized over the nearest-neighbor nitrogen atoms despite increased bond lengths. Our findings point to a strong coupling of electronic states with charge-transfer character, facilitating the ultrafast intersystem crossing cascade in these systems. The study also highlights the importance of local charge density measures to complement chemical interaction concepts of charge donation and back-bonding with molecular orbital descriptions of states.

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Language(s): eng - English
 Dates: 2015-11-092016-01-042016-01-042016-02-04
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.5b02509
 Degree: -

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Title: The Journal of Physical Chemistry Letters
  Other : J. Phys. Chem. Lett.
  Abbreviation : JPCLett
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 7 (3) Sequence Number: - Start / End Page: 465 - 470 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185