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Title: Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2'-bipyridine)(CN)4]2-

Abstract

The excited state dynamics of solvated [Fe(bpy)(CN)4]2-, where bpy = 2,2'-bipyridine, show significant sensitivity to the solvent Lewis acidity. Using a combination of optical absorption and X-ray emission transient spectroscopies, we have previously shown that the metal to ligand charge transfer (MLCT) excited state of [Fe(bpy)(CN)4]2- has a 19 picosecond lifetime and no discernable contribution from metal centered (MC) states in weak Lewis acid solvents, such as dimethyl sulfoxide and acetonitrile. Here, in the present work, we use the same combination of spectroscopic techniques to measure the MLCT excited state relaxation dynamics of [Fe(bpy)(CN)4]2- in water, a strong Lewis acid solvent. The charge-transfer excited state is now found to decay in less than 100 femtoseconds, forming a quasi-stable metal centered excited state with a 13 picosecond lifetime. We find that this MC excited state has triplet (3MC) character, unlike other reported six-coordinate Fe(II)-centered coordination compounds, which form MC quintet (5MC) states. The solvent dependent changes in excited state non-radiative relaxation for [Fe(bpy)(CN)4]2- allows us to infer the influence of the solvent on the electronic structure of the complex. Lastly, the robust characterization of the dynamics and optical spectral signatures of the isolated 3MC intermediate provides a strong foundation for identifyingmore » 3MC intermediates in the electronic excited state relaxation mechanisms of similar Fe-centered systems being developed for solar applications.« less

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [2];  [2]; ORCiD logo [2];  [2];  [2];  [5]; ORCiD logo [6];  [5];  [5];  [5];  [5]; ORCiD logo [5];  [7];  [8];  [7];  [7] more »;  [7]; ORCiD logo [7];  [9]; ORCiD logo [9];  [9]; ORCiD logo [9];  [4];  [4];  [4];  [4];  [10];  [11];  [12];  [13]; ORCiD logo [14];  [2];  [15] « less
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States). PULSE Institute; Technical University of Denmark, Lyngby (Denmark). Molecular Movies, Department of Physics; Lund Univ. (Sweden). Department of Chemical Physics
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States). PULSE Institute
  3. Technical University of Denmark, Lyngby (Denmark). Molecular Movies, Department of Physics; Lund Univ. (Sweden). Department of Chemical Physics
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States). LCLS
  5. Technical University of Denmark, Lyngby (Denmark). Molecular Movies, Department of Physics
  6. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States). PULSE Institute; Technical University of Denmark, Lyngby (Denmark). Molecular Movies, Department of Physics
  7. Lund Univ. (Sweden). Department of Chemical Physics
  8. Lund Univ. (Sweden). Department of Chemical Physics and Centre for Analysis and Synthesis, Department of Chemistry
  9. Hungarian Academy of Sciences, Budapest (Hungary). Wigner Research Centre for Physics
  10. SLAC National Accelerator Lab., Menlo Park, CA (United States). SSRL
  11. SLAC National Accelerator Lab., Menlo Park, CA (United States). LCLS; SwissFEL, Paul Scherrer Institut, Villigen (Switzerland)
  12. ELI-ALPS, ELI-HU Non-Profit Ltd. (Hungary); FS-ATTO, Deutsches Elektronen-Synchrotron (DESY ), Hamburg (Germany)
  13. Lund Univ. (Sweden). Centre for Analysis and Synthesis, Department of Chemistry
  14. Lund Univ. (Sweden). Theoretical Chemistry Division
  15. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States). PULSE Institute and SSRL
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1426489
Grant/Contract Number:  
AC02-76SF00515; DFF-4002-00272B; LP2013-59; StG-259709; K 109257; GINOP-2.3.6-15-2015-00001; VEKOP-2.3.2-16-2017-00015; 2014.0370; 158890
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 20; Journal Issue: 6; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 14 SOLAR ENERGY

Citation Formats

Kjær, Kasper S., Kunnus, Kristjan, Harlang, Tobias C. B., Van Driel, Tim B., Ledbetter, Kathryn, Hartsock, Robert W., Reinhard, Marco E., Koroidov, Sergey, Li, Lin, Laursen, Mads G., Biasin, Elisa, Hansen, Frederik B., Vester, Peter, Christensen, Morten, Haldrup, Kristoffer, Nielsen, Martin M., Chabera, Pavel, Liu, Yizhu, Tatsuno, Hideyuki, Timm, Cornelia, Uhlig, Jens, Sundstöm, Villy, Németh, Zoltán, Szemes, Dorottya Sárosiné, Bajnóczi, Éva, Vankó, György, Alonso-Mori, Roberto, Glownia, James M., Nelson, Silke, Sikorski, Marcin, Sokaras, Dimosthenis, Lemke, Henrik T., Canton, Sophie E., Wärnmark, Kenneth, Persson, Petter, Cordones, Amy A., and Gaffney, Kelly J. Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2'-bipyridine)(CN)4]2-. United States: N. p., 2018. Web. doi:10.1039/c7cp07838b.
Kjær, Kasper S., Kunnus, Kristjan, Harlang, Tobias C. B., Van Driel, Tim B., Ledbetter, Kathryn, Hartsock, Robert W., Reinhard, Marco E., Koroidov, Sergey, Li, Lin, Laursen, Mads G., Biasin, Elisa, Hansen, Frederik B., Vester, Peter, Christensen, Morten, Haldrup, Kristoffer, Nielsen, Martin M., Chabera, Pavel, Liu, Yizhu, Tatsuno, Hideyuki, Timm, Cornelia, Uhlig, Jens, Sundstöm, Villy, Németh, Zoltán, Szemes, Dorottya Sárosiné, Bajnóczi, Éva, Vankó, György, Alonso-Mori, Roberto, Glownia, James M., Nelson, Silke, Sikorski, Marcin, Sokaras, Dimosthenis, Lemke, Henrik T., Canton, Sophie E., Wärnmark, Kenneth, Persson, Petter, Cordones, Amy A., & Gaffney, Kelly J. Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2'-bipyridine)(CN)4]2-. United States. doi:10.1039/c7cp07838b.
Kjær, Kasper S., Kunnus, Kristjan, Harlang, Tobias C. B., Van Driel, Tim B., Ledbetter, Kathryn, Hartsock, Robert W., Reinhard, Marco E., Koroidov, Sergey, Li, Lin, Laursen, Mads G., Biasin, Elisa, Hansen, Frederik B., Vester, Peter, Christensen, Morten, Haldrup, Kristoffer, Nielsen, Martin M., Chabera, Pavel, Liu, Yizhu, Tatsuno, Hideyuki, Timm, Cornelia, Uhlig, Jens, Sundstöm, Villy, Németh, Zoltán, Szemes, Dorottya Sárosiné, Bajnóczi, Éva, Vankó, György, Alonso-Mori, Roberto, Glownia, James M., Nelson, Silke, Sikorski, Marcin, Sokaras, Dimosthenis, Lemke, Henrik T., Canton, Sophie E., Wärnmark, Kenneth, Persson, Petter, Cordones, Amy A., and Gaffney, Kelly J. Fri . "Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2'-bipyridine)(CN)4]2-". United States. doi:10.1039/c7cp07838b. https://www.osti.gov/servlets/purl/1426489.
@article{osti_1426489,
title = {Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2'-bipyridine)(CN)4]2-},
author = {Kjær, Kasper S. and Kunnus, Kristjan and Harlang, Tobias C. B. and Van Driel, Tim B. and Ledbetter, Kathryn and Hartsock, Robert W. and Reinhard, Marco E. and Koroidov, Sergey and Li, Lin and Laursen, Mads G. and Biasin, Elisa and Hansen, Frederik B. and Vester, Peter and Christensen, Morten and Haldrup, Kristoffer and Nielsen, Martin M. and Chabera, Pavel and Liu, Yizhu and Tatsuno, Hideyuki and Timm, Cornelia and Uhlig, Jens and Sundstöm, Villy and Németh, Zoltán and Szemes, Dorottya Sárosiné and Bajnóczi, Éva and Vankó, György and Alonso-Mori, Roberto and Glownia, James M. and Nelson, Silke and Sikorski, Marcin and Sokaras, Dimosthenis and Lemke, Henrik T. and Canton, Sophie E. and Wärnmark, Kenneth and Persson, Petter and Cordones, Amy A. and Gaffney, Kelly J.},
abstractNote = {The excited state dynamics of solvated [Fe(bpy)(CN)4]2-, where bpy = 2,2'-bipyridine, show significant sensitivity to the solvent Lewis acidity. Using a combination of optical absorption and X-ray emission transient spectroscopies, we have previously shown that the metal to ligand charge transfer (MLCT) excited state of [Fe(bpy)(CN)4]2- has a 19 picosecond lifetime and no discernable contribution from metal centered (MC) states in weak Lewis acid solvents, such as dimethyl sulfoxide and acetonitrile. Here, in the present work, we use the same combination of spectroscopic techniques to measure the MLCT excited state relaxation dynamics of [Fe(bpy)(CN)4]2- in water, a strong Lewis acid solvent. The charge-transfer excited state is now found to decay in less than 100 femtoseconds, forming a quasi-stable metal centered excited state with a 13 picosecond lifetime. We find that this MC excited state has triplet (3MC) character, unlike other reported six-coordinate Fe(II)-centered coordination compounds, which form MC quintet (5MC) states. The solvent dependent changes in excited state non-radiative relaxation for [Fe(bpy)(CN)4]2- allows us to infer the influence of the solvent on the electronic structure of the complex. Lastly, the robust characterization of the dynamics and optical spectral signatures of the isolated 3MC intermediate provides a strong foundation for identifying 3MC intermediates in the electronic excited state relaxation mechanisms of similar Fe-centered systems being developed for solar applications.},
doi = {10.1039/c7cp07838b},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 6,
volume = 20,
place = {United States},
year = {2018},
month = {1}
}

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Figures / Tables:

Fig. 1 Fig. 1 : Solvatochromism of [Fe(bpy)(CN)4]2-. The inset shows the [Fe(bpy)(CN)4]2- system, and the rest of the panel shows its optical absorption spectrum in a series of solvents with varying Lewis acidity; acetonitrile (MeCN) tetrahydrofuran (THF), dimethyl sulfoxide (DMSO), methanol (MeOH), and water (H2O).

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    • Jay, Raphael M.; Eckert, Sebastian; Vaz da Cruz, Vinícius
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    • DOI: 10.1002/anie.201904761

      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.