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Title: Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2'-bipyridine)2(CN)2]

Abstract

Here, we have used femtosecond resolution UV-visible and Kβ x-ray emission spectroscopy to characterize the electronic excited state dynamics of [Fe(bpy)2(CN)2], where bpy=2,2'-bipyridine, initiated by metal-to-ligand charge transfer (MLCT) excitation. The excited-state absorption in the transient UV-visible spectra, associated with the 2,2'-bipyridine radical anion, provides a robust marker for the MLCT excited state, while the transient Kβ x-ray emission spectra provide a clear measure of intermediate and high spin metal-centered excited states. From these measurements, we conclude that the MLCT state of [Fe(bpy)2(CN)2] undergoes ultrafast spin crossover to a metal-centered quintet excited state through a short lived metal-centered triplet transient species. These measurements of [Fe(bpy)2(CN)2] complement prior measurement performed on [Fe(bpy)3]2+ and [Fe(bpy)(CN)4]2– in dimethylsulfoxide solution and help complete the chemical series [Fe(bpy)N(CN)6–2N]2N-4, where N = 1–3. The measurements confirm that simple ligand modifications can significantly change the relaxation pathways and excited state lifetimes and support the further investigation of light harvesting and photocatalytic applications of 3d transition metal complexes.

Authors:
 [1];  [2];  [3];  [4];  [3];  [5];  [6];  [7];  [3];  [8];  [3];  [6];  [9];  [10];  [3];  [11];  [3];  [12];  [13];  [3] more »;  [9];  [9];  [9];  [14] « less
+ Show Author Affiliations
  1. Stanford Univ., Menlo Park, CA (United States); Technical Univ. of Denmark, Lyngby (Denmark); Lund Univ., Lund (Sweden)
  2. Stanford Univ., Menlo Park, CA (United States); Beijing Normal Univ., Beijing (China)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  4. Stanford Univ., Menlo Park, CA (United States)
  5. Stanford Univ., Stanford, CA (United States)
  6. Stanford Univ., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
  7. Technical Univ. of Denmark, Lyngby (Denmark); Lund Univ., Lund (Sweden)
  8. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Max Planck Institute for Biophysical Chemistry, Gottingen (Germany)
  9. Lund Univ., Lund (Sweden)
  10. Technical Univ. of Denmark, Lyngby (Denmark)
  11. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  12. Technical Univ. of Denmark, Lyngby (Denmark); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  13. HPSTAR, Shanghai (China)
  14. Stanford Univ., Menlo Park, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1362282
Alternate Identifier(s):
OSTI ID: 1366564
Grant/Contract Number:  
AC02-76SF00515; AMOS program within the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Ba
Resource Type:
Accepted Manuscript
Journal Name:
Structural Dynamics
Additional Journal Information:
Journal Volume: 4; Journal Issue: 4; Journal ID: ISSN 2329-7778
Publisher:
American Crystallographic Association/AIP
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Kjaer, Kasper S., Zhang, Wenkai, Alonso-Mori, Roberto, Bergmann, Uwe, Chollet, Matthieu, Hadt, Ryan G., Hartsock, Robert W., Harlang, Tobias, Kroll, Thomas, Kubicek, Katharina, Lemke, Henrik T., Liang, Huiyang W., Liu, Yizhu, Nielsen, Martin M., Robinson, Joseph S., Solomon, Edward I., Sokaras, Dimosthenis, van Driel, Tim B., Weng, Tsu -Chien, Zhu, Diling, Persson, Petter, Warnmark, Kenneth, Sundstrom, Villy, and Gaffney, Kelly J. Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2'-bipyridine)2(CN)2]. United States: N. p., 2017. Web. doi:10.1063/1.4985017.
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Kjaer, Kasper S., Zhang, Wenkai, Alonso-Mori, Roberto, Bergmann, Uwe, Chollet, Matthieu, Hadt, Ryan G., Hartsock, Robert W., Harlang, Tobias, Kroll, Thomas, Kubicek, Katharina, Lemke, Henrik T., Liang, Huiyang W., Liu, Yizhu, Nielsen, Martin M., Robinson, Joseph S., Solomon, Edward I., Sokaras, Dimosthenis, van Driel, Tim B., Weng, Tsu -Chien, Zhu, Diling, Persson, Petter, Warnmark, Kenneth, Sundstrom, Villy, & Gaffney, Kelly J. Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2'-bipyridine)2(CN)2]. United States. https://doi.org/10.1063/1.4985017
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Kjaer, Kasper S., Zhang, Wenkai, Alonso-Mori, Roberto, Bergmann, Uwe, Chollet, Matthieu, Hadt, Ryan G., Hartsock, Robert W., Harlang, Tobias, Kroll, Thomas, Kubicek, Katharina, Lemke, Henrik T., Liang, Huiyang W., Liu, Yizhu, Nielsen, Martin M., Robinson, Joseph S., Solomon, Edward I., Sokaras, Dimosthenis, van Driel, Tim B., Weng, Tsu -Chien, Zhu, Diling, Persson, Petter, Warnmark, Kenneth, Sundstrom, Villy, and Gaffney, Kelly J. Thu . "Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2'-bipyridine)2(CN)2]". United States. https://doi.org/10.1063/1.4985017. https://www.osti.gov/servlets/purl/1362282.
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@article{osti_1362282,
title = {Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2'-bipyridine)2(CN)2]},
author = {Kjaer, Kasper S. and Zhang, Wenkai and Alonso-Mori, Roberto and Bergmann, Uwe and Chollet, Matthieu and Hadt, Ryan G. and Hartsock, Robert W. and Harlang, Tobias and Kroll, Thomas and Kubicek, Katharina and Lemke, Henrik T. and Liang, Huiyang W. and Liu, Yizhu and Nielsen, Martin M. and Robinson, Joseph S. and Solomon, Edward I. and Sokaras, Dimosthenis and van Driel, Tim B. and Weng, Tsu -Chien and Zhu, Diling and Persson, Petter and Warnmark, Kenneth and Sundstrom, Villy and Gaffney, Kelly J.},
abstractNote = {Here, we have used femtosecond resolution UV-visible and Kβ x-ray emission spectroscopy to characterize the electronic excited state dynamics of [Fe(bpy)2(CN)2], where bpy=2,2'-bipyridine, initiated by metal-to-ligand charge transfer (MLCT) excitation. The excited-state absorption in the transient UV-visible spectra, associated with the 2,2'-bipyridine radical anion, provides a robust marker for the MLCT excited state, while the transient Kβ x-ray emission spectra provide a clear measure of intermediate and high spin metal-centered excited states. From these measurements, we conclude that the MLCT state of [Fe(bpy)2(CN)2] undergoes ultrafast spin crossover to a metal-centered quintet excited state through a short lived metal-centered triplet transient species. These measurements of [Fe(bpy)2(CN)2] complement prior measurement performed on [Fe(bpy)3]2+ and [Fe(bpy)(CN)4]2– in dimethylsulfoxide solution and help complete the chemical series [Fe(bpy)N(CN)6–2N]2N-4, where N = 1–3. The measurements confirm that simple ligand modifications can significantly change the relaxation pathways and excited state lifetimes and support the further investigation of light harvesting and photocatalytic applications of 3d transition metal complexes.},
doi = {10.1063/1.4985017},
journal = {Structural Dynamics},
number = 4,
volume = 4,
place = {United States},
year = {Thu Jul 06 00:00:00 EDT 2017},
month = {Thu Jul 06 00:00:00 EDT 2017}
}
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https://doi.org/10.1063/1.4985017
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Cited by: 32 works
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Figures / Tables:

FIG. 1 FIG. 1: Molecular structures of investigated iron coordination complexes (a) [Fe(bpy)2(CN)2]. Hydrogen atoms are not shown. (b) The UV-visible absorption spectrum of [Fe(bpy)2(CN)2] in methanol.
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Photochemistry of tris(2,2'-bipyridine)ruthenium(2+) ion
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Lifetimes, spectra, and quenching of the excited states of polypyridine complexes of iron(II), ruthenium(II), and osmium(II)
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Ultrafast Nonadiabatic Dynamics of [Fe II (bpy) 3 ] 2+ in Solution
journal, July 2007

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Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
journal, July 2010

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Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency
journal, June 2014

  • Pollock, Christopher J.; Delgado-Jaime, Mario Ulises; Atanasov, Mihail
  • Journal of the American Chemical Society, Vol. 136, Issue 26
  • DOI: 10.1021/ja504182n

Photosensitization of TiO 2 by [Fe II (2,2‘-bipyridine-4,4‘-dicarboxylic acid) 2 (CN) 2 ]:  Band Selective Electron Injection from Ultra-Short-Lived Excited States
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Femtosecond Excited-State Dynamics of an Iron(II) Polypyridyl Solar Cell Sensitizer Model
journal, May 2000

  • Monat, Jeremy E.; McCusker, James K.
  • Journal of the American Chemical Society, Vol. 122, Issue 17
  • DOI: 10.1021/ja992436o

Highly Strained Iron(II) Polypyridines: Exploiting the Quintet Manifold To Extend the Lifetime of MLCT Excited States
journal, February 2016

  • Shepard, Samuel G.; Fatur, Steven M.; Rappé, Anthony K.
  • Journal of the American Chemical Society, Vol. 138, Issue 9
  • DOI: 10.1021/jacs.5b13524

Probing the 3d Spin Momentum with X-ray Emission Spectroscopy:  The Case of Molecular-Spin Transitions
journal, June 2006

  • Vankó, György; Neisius, Thomas; Molnár, Gábor
  • The Journal of Physical Chemistry B, Vol. 110, Issue 24
  • DOI: 10.1021/jp0615961

Femtosecond Soft X-ray Spectroscopy of Solvated Transition-Metal Complexes: Deciphering the Interplay of Electronic and Structural Dynamics
journal, March 2011

  • Huse, Nils; Cho, Hana; Hong, Kiryong
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 8
  • DOI: 10.1021/jz200168m

Coherent structural trapping through wave packet dispersion during photoinduced spin state switching
journal, May 2017

  • Lemke, Henrik T.; Kjær, Kasper S.; Hartsock, Robert
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15342

Towards longer-lived metal-to-ligand charge transfer states of iron(ii) complexes: an N-heterocyclic carbene approach
journal, January 2013

  • Liu, Yizhu; Harlang, Tobias; Canton, Sophie E.
  • Chemical Communications, Vol. 49, Issue 57
  • DOI: 10.1039/c3cc43833c

Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex
journal, January 2009

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    Kovalenzgetriebene Erhaltung lokaler Ladungsdichten in einem durch Metall‐Ligand‐Ladungstransfer angeregten Eisenphotosensibilisator
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    Covalency-Driven Preservation of Local Charge Densities in a Metal-to-Ligand Charge-Transfer Excited Iron Photosensitizer
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    • DOI: 10.1002/anie.201904761

    Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces
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    • ChemPhotoChem, Vol. 3, Issue 9
    • DOI: 10.1002/cptc.201900100

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    • Kunnus, Kristjan; Vacher, Morgane; Harlang, Tobias C. B.
    • Nature Communications, Vol. 11, Issue 1
    • DOI: 10.1038/s41467-020-14468-w

    A high-throughput energy-dispersive tender X-ray spectrometer for shot-to-shot sulfur measurements
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    • Journal of Synchrotron Radiation, Vol. 26, Issue 3
    • DOI: 10.1107/s1600577519002431

    Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
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    NHC-Based Iron Sensitizers for DSSCs
    journal, June 2018

    Improving the Light-Induced Spin Transition Efficiency in Ni(II)-Based Macrocyclic-Ligand Complexes
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    The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
    journal, May 2008

    • Malmqvist, Per Åke; Pierloot, Kristine; Shahi, Abdul Rehaman Moughal
    • The Journal of Chemical Physics, Vol. 128, Issue 20
    • DOI: 10.1063/1.2920188

    Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
    text, January 2020

    • Kunnus, Kristjan; Vacher, Morgane; Harlang, Tobias C. B.
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2021-00565

    Covalency-Driven Preservation of Local Charge Densities in a Metal-to-Ligand Charge-Transfer Excited Iron Photosensitizer
    other, January 2019

    • Jay, Raphael M.; Eckert, Sebastian; Vaz Da Cruz, Vinicius
    • Weinheim : Wiley-VCH
    • DOI: 10.34657/5884

    Covalency-Driven Preservation of Local Charge Densities in a Metal-to-Ligand Charge-Transfer Excited Iron Photosensitizer
    journal, July 2019

    • Jay, Raphael M.; Eckert, Sebastian; Vaz da Cruz, Vinícius
    • Angewandte Chemie International Edition, Vol. 58, Issue 31
    • DOI: 10.1002/anie.201904761

    Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
    journal, January 2020

    • Kunnus, Kristjan; Vacher, Morgane; Harlang, Tobias C. B.
    • Nature Communications, Vol. 11, Issue 1
    • DOI: 10.1038/s41467-020-14468-w

    Improving the Light-Induced Spin Transition Efficiency in Ni(II)-Based Macrocyclic-Ligand Complexes
    journal, November 2019

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