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Title: Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+

Abstract

Theoretical predictions show that depending on the populations of the Fe 3dxy, 3dxz, and 3dyz orbitals two possible quintet states can exist for the high-spin state of the photoswitchable model system [Fe(terpy)2]2+. The differences in the structure and molecular properties of these 5B2 and 5E quintets are very small and pose a substantial challenge for experiments to resolve them. Yet for a better understanding of the physics of this system, which can lead to the design of novel molecules with enhanced photoswitching performance, it is vital to determine which high-spin state is reached in the transitions that follow the light excitation. The quintet state can be prepared with a short laser pulse and can be studied with cutting-edge time-resolved X-ray techniques. Here we report on the application of an extended set of X-ray spectroscopy and scattering techniques applied to investigate the quintet state of [Fe(terpy)2]2+ 80 ps after light excitation. High-quality X-ray absorption, nonresonant emission, and resonant emission spectra as well as X-ray diffuse scattering data clearly reflect the formation of the high-spin state of the [Fe(terpy)2]2+ molecule; moreover, extended X-ray absorption fine structure spectroscopy resolves the Fe–ligand bond-length variations with unprecedented bond-length accuracy in time-resolved experiments. With ab initiomore » calculations we determine why, in contrast to most related systems, one configurational mode is insufficient for the description of the low-spin (LS)–high-spin (HS) transition. We identify the electronic structure origin of the differences between the two possible quintet modes, and finally, we unambiguously identify the formed quintet state as 5E, in agreement with our theoretical expectations.« less

Authors:
 [1];  [1];  [1];  [2];  [3];  [4];  [4];  [5];  [5];  [5];  [6];  [6];  [2];  [2];  [2];  [2];  [7];  [3];  [3];  [1] more »;  [1];  [1];  [8];  [8];  [2];  [4];  [4];  [5];  [5] « less
+ Show Author Affiliations
  1. Hungarian Academy Sciences, Budapest (Hungary)
  2. Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Physics
  3. European Synchrotron Radiation Facility (ESRF), Cedex (France)
  4. Argonne National Lab., IL (United States). Advanced Photon Source
  5. European XFEL, Hamburg (Germany)
  6. Sorbonne Universites - UPMC Univ. Paris (France)
  7. SLAC National Accelerator Center, Menlo Park, CA (United States)
  8. Lund Univ. (Sweden). Dept. of Chemical Physics
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1208941
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 119; Journal Issue: 11; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Vanko, Gyorgy, Bordage, Amelie, Papai, Matyas, Haldrup, Kristoffer, Glatzel, Pieter, March, Anne Marie, Doumy, Gilles, Britz, Alexander, Galler, Andreas, Assefa, Tadesse, Cabaret, Delphine, Juhin, Amelie, van Driel, Tim B., Kjær, Kasper S., Dohn, Asmus, Møller, Klaus B., Lemke, Henrik T., Gallo, Erik, Rovezzi, Mauro, Németh, Zoltán, Rozsályi, Emese, Rozgonyi, Tamás, Uhlig, Jens, Sundström, Villy, Nielsen, Martin M., Young, Linda, Southworth, Stephen H., Bressler, Christian, and Gawelda, Wojciech. Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+. United States: N. p., 2015. Web. doi:10.1021/acs.jpcc.5b00557.
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Vanko, Gyorgy, Bordage, Amelie, Papai, Matyas, Haldrup, Kristoffer, Glatzel, Pieter, March, Anne Marie, Doumy, Gilles, Britz, Alexander, Galler, Andreas, Assefa, Tadesse, Cabaret, Delphine, Juhin, Amelie, van Driel, Tim B., Kjær, Kasper S., Dohn, Asmus, Møller, Klaus B., Lemke, Henrik T., Gallo, Erik, Rovezzi, Mauro, Németh, Zoltán, Rozsályi, Emese, Rozgonyi, Tamás, Uhlig, Jens, Sundström, Villy, Nielsen, Martin M., Young, Linda, Southworth, Stephen H., Bressler, Christian, & Gawelda, Wojciech. Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+. United States. https://doi.org/10.1021/acs.jpcc.5b00557
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Vanko, Gyorgy, Bordage, Amelie, Papai, Matyas, Haldrup, Kristoffer, Glatzel, Pieter, March, Anne Marie, Doumy, Gilles, Britz, Alexander, Galler, Andreas, Assefa, Tadesse, Cabaret, Delphine, Juhin, Amelie, van Driel, Tim B., Kjær, Kasper S., Dohn, Asmus, Møller, Klaus B., Lemke, Henrik T., Gallo, Erik, Rovezzi, Mauro, Németh, Zoltán, Rozsályi, Emese, Rozgonyi, Tamás, Uhlig, Jens, Sundström, Villy, Nielsen, Martin M., Young, Linda, Southworth, Stephen H., Bressler, Christian, and Gawelda, Wojciech. Thu . "Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+". United States. https://doi.org/10.1021/acs.jpcc.5b00557. https://www.osti.gov/servlets/purl/1208941.
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@article{osti_1208941,
title = {Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+},
author = {Vanko, Gyorgy and Bordage, Amelie and Papai, Matyas and Haldrup, Kristoffer and Glatzel, Pieter and March, Anne Marie and Doumy, Gilles and Britz, Alexander and Galler, Andreas and Assefa, Tadesse and Cabaret, Delphine and Juhin, Amelie and van Driel, Tim B. and Kjær, Kasper S. and Dohn, Asmus and Møller, Klaus B. and Lemke, Henrik T. and Gallo, Erik and Rovezzi, Mauro and Németh, Zoltán and Rozsályi, Emese and Rozgonyi, Tamás and Uhlig, Jens and Sundström, Villy and Nielsen, Martin M. and Young, Linda and Southworth, Stephen H. and Bressler, Christian and Gawelda, Wojciech},
abstractNote = {Theoretical predictions show that depending on the populations of the Fe 3dxy, 3dxz, and 3dyz orbitals two possible quintet states can exist for the high-spin state of the photoswitchable model system [Fe(terpy)2]2+. The differences in the structure and molecular properties of these 5B2 and 5E quintets are very small and pose a substantial challenge for experiments to resolve them. Yet for a better understanding of the physics of this system, which can lead to the design of novel molecules with enhanced photoswitching performance, it is vital to determine which high-spin state is reached in the transitions that follow the light excitation. The quintet state can be prepared with a short laser pulse and can be studied with cutting-edge time-resolved X-ray techniques. Here we report on the application of an extended set of X-ray spectroscopy and scattering techniques applied to investigate the quintet state of [Fe(terpy)2]2+ 80 ps after light excitation. High-quality X-ray absorption, nonresonant emission, and resonant emission spectra as well as X-ray diffuse scattering data clearly reflect the formation of the high-spin state of the [Fe(terpy)2]2+ molecule; moreover, extended X-ray absorption fine structure spectroscopy resolves the Fe–ligand bond-length variations with unprecedented bond-length accuracy in time-resolved experiments. With ab initio calculations we determine why, in contrast to most related systems, one configurational mode is insufficient for the description of the low-spin (LS)–high-spin (HS) transition. We identify the electronic structure origin of the differences between the two possible quintet modes, and finally, we unambiguously identify the formed quintet state as 5E, in agreement with our theoretical expectations.},
doi = {10.1021/acs.jpcc.5b00557},
journal = {Journal of Physical Chemistry. C},
number = 11,
volume = 119,
place = {United States},
year = {Thu Mar 19 00:00:00 EDT 2015},
month = {Thu Mar 19 00:00:00 EDT 2015}
}
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    text, January 2020

    • Tatsuno, Hideyuki; Kjær, Kasper S.; Kunnus, Kristjan
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2021-00416

    Boosting Vis/NIR Charge-Transfer Absorptions of Iron(II) Complexes by N-Alkylation and N-Deprotonation in the Ligand Backbone
    journal, May 2017

    • Mengel, Andreas K. C.; Bissinger, Christian; Dorn, Matthias
    • Chemistry - A European Journal, Vol. 23, Issue 33
    • DOI: 10.1002/chem.201700959

    Structural Dynamics of Spin Crossover in Iron(II) Complexes with Extended-Tripod Ligands
    journal, September 2017

    Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
    journal, October 2019

    • Tatsuno, Hideyuki; Kjær, Kasper S.; Kunnus, Kristjan
    • Angewandte Chemie, Vol. 132, Issue 1
    • DOI: 10.1002/ange.201908065

    Time-resolved X-ray spectroscopies of chemical systems: New perspectives
    journal, May 2016

    Structural Dynamics of Spin Crossover in Iron(II) Complexes with Extended-Tripod Ligands
    text, January 2017

    Theoretical X‐ray spectroscopy of transition metal compounds
    journal, July 2019

    • Bokarev, Sergey I.; Kühn, Oliver
    • WIREs Computational Molecular Science, Vol. 10, Issue 1
    • DOI: 10.1002/wcms.1433

    Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)$_5$ via a singlet pathway upon excitation at 266 nm
    text, January 2017

    • Wernet, Philippe; Leitner, T.; Josefsson, I.
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2017-04558

    Short-wavelength free-electron laser sources and science: a review
    journal, October 2017

    • Seddon, E. A.; Clarke, J. A.; Dunning, D. J.
    • Reports on Progress in Physics, Vol. 80, Issue 11
    • DOI: 10.1088/1361-6633/aa7cca

    Short-wavelength free-electron laser sources and science: a review
    text, January 2017

    • Seddon, E. A.; Clarke, J. A.; Dunning, D. J.
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2018-00596

    Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity
    journal, October 2019

    • March, Anne Marie; Doumy, Gilles; Andersen, Amity
    • The Journal of Chemical Physics, Vol. 151, Issue 14
    • DOI: 10.1063/1.5117318

    Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces
    journal, May 2019

    • Francés‐Monerris, Antonio; Gros, Philippe C.; Assfeld, Xavier
    • ChemPhotoChem, Vol. 3, Issue 9
    • DOI: 10.1002/cptc.201900100

    Interfacial charge separation and photovoltaic efficiency in Fe( ii )–carbene sensitized solar cells
    journal, January 2016

    • Pastore, Mariachiara; Duchanois, Thibaut; Liu, Li
    • Physical Chemistry Chemical Physics, Vol. 18, Issue 40
    • DOI: 10.1039/c6cp05535d

    On the calculation of x-ray scattering signals from pairwise radial distribution functions
    journal, November 2015

    • Dohn, Asmus O.; Biasin, Elisa; Haldrup, Kristoffer
    • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, Issue 24
    • DOI: 10.1088/0953-4075/48/24/244010

    A multi-MHz single-shot data acquisition scheme with high dynamic range: pump–probe X-ray experiments at synchrotrons
    text, January 2016

    • Britz, Alexander; Assefa, Tadesse; Galler, Andreas
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2016-06049

    Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
    journal, January 2020

    • Tatsuno, Hideyuki; Kjær, Kasper S.; Kunnus, Kristjan
    • Angewandte Chemie International Edition, Vol. 59, Issue 1
    • DOI: 10.1002/anie.201908065

    A multi-MHz single-shot data acquisition scheme with high dynamic range: pump–probe X-ray experiments at synchrotrons
    journal, October 2016

    • Britz, Alexander; Assefa, Tadesse A.; Galler, Andreas
    • Journal of Synchrotron Radiation, Vol. 23, Issue 6
    • DOI: 10.1107/s1600577516012625

    Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy
    journal, February 2018

    • Penfold, Thomas J.; Szlachetko, Jakub; Santomauro, Fabio G.
    • Nature Communications, Vol. 9, Issue 1
    • DOI: 10.1038/s41467-018-02870-4

    Time-resolved X-ray spectroscopies of chemical systems: New perspectives
    journal, May 2016

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