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Title: Atomistic characterization of the active-site solvation dynamics of a model photocatalyst

Abstract

The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynamics following excitation of a model photocatalytic molecular system [Ir2(dimen)4]2+, where dimen is para-diisocyanomenthane. The time-dependent structural changes in this model photocatalyst, as well as the changes in the solvation shell structure, have been measured with ultrafast diffuse X-ray scattering and simulated with Born-Oppenheimer Molecular Dynamics. Both methods provide direct access to the solute-solvent pair distribution function, enabling the solvation dynamics around the catalytically active iridium sites to be robustly characterized. Our results provide evidence for the coordination of the iridium atoms by the acetonitrile solvent and demonstrate the viability of using diffuse X-ray scattering at free-electron laser sources for studying the dynamics of photocatalysis.

Authors:
 [1];  [2];  [3];  [4];  [5];  [6]; ORCiD logo [7];  [8];  [7];  [9];  [7];  [10]; ORCiD logo [9]; ORCiD logo [11];  [12];  [3];  [13];  [14];  [6];  [7] more »; ORCiD logo [7];  [3] « less
+ Show Author Affiliations
  1. Technical Univ. of Denmark (Denmark); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Technical Univ. of Denmark (Denmark); SLAC National Accelerator Lab. and Stanford Univ., Stanford, CA (United States); Lund Univ. (Sweden)
  3. SLAC National Accelerator Lab. and Stanford Univ., Stanford, CA (United States)
  4. Technical Univ. of Denmark (Denmark); Science Institute of the Univ. of Iceland (Iceland)
  5. Technical Univ. of Denmark (Denmark); Lund Univ. (Sweden)
  6. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  7. Technical Univ. of Denmark (Denmark)
  8. European XFEL GmbH (Germany); Jan Kochanowski Univ. (Poland)
  9. KAIST (South Korea); Institute for Basic Science (South Korea)
  10. KAIST (South Korea); Institute for Basic Science (South Korea); Stockholm Univ. (Sweden)
  11. Inha Univ. (South Korea)
  12. SLAC National Accelerator Lab., Menlo Park, CA (United States); Paul Scherrer Inst. (PSI), Villigen (Switzerland)
  13. Lund Univ. (Sweden)
  14. SLAC National Accelerator Lab. and Stanford Univ., Stanford, CA (United States); Beijing Normal Univ. (China)
Publication Date:
Research Org.:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1349102
Alternate Identifier(s):
OSTI ID: 1527009
Grant/Contract Number:  
AC02-76SF00515; AC02-76SF0051
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 7; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; excited states; photocatalysis

Citation Formats

van Driel, Tim B., Kjær, Kasper S., Hartsock, Robert W., Dohn, Asmus O., Harlang, Tobias, Chollet, Matthieu, Christensen, Morten, Gawelda, Wojciech, Henriksen, Niels E., Kim, Jong Goo, Haldrup, Kristoffer, Kim, Kyung Hwan, Ihee, Hyotcherl, Kim, Jeongho, Lemke, Henrik, Sun, Zheng, Sundström, Villy, Zhang, Wenkai, Zhu, Diling, Møller, Klaus B., Nielsen, Martin M., and Gaffney, Kelly J. Atomistic characterization of the active-site solvation dynamics of a model photocatalyst. United States: N. p., 2016. Web. doi:10.1038/ncomms13678.
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van Driel, Tim B., Kjær, Kasper S., Hartsock, Robert W., Dohn, Asmus O., Harlang, Tobias, Chollet, Matthieu, Christensen, Morten, Gawelda, Wojciech, Henriksen, Niels E., Kim, Jong Goo, Haldrup, Kristoffer, Kim, Kyung Hwan, Ihee, Hyotcherl, Kim, Jeongho, Lemke, Henrik, Sun, Zheng, Sundström, Villy, Zhang, Wenkai, Zhu, Diling, Møller, Klaus B., Nielsen, Martin M., & Gaffney, Kelly J. Atomistic characterization of the active-site solvation dynamics of a model photocatalyst. United States. https://doi.org/10.1038/ncomms13678
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van Driel, Tim B., Kjær, Kasper S., Hartsock, Robert W., Dohn, Asmus O., Harlang, Tobias, Chollet, Matthieu, Christensen, Morten, Gawelda, Wojciech, Henriksen, Niels E., Kim, Jong Goo, Haldrup, Kristoffer, Kim, Kyung Hwan, Ihee, Hyotcherl, Kim, Jeongho, Lemke, Henrik, Sun, Zheng, Sundström, Villy, Zhang, Wenkai, Zhu, Diling, Møller, Klaus B., Nielsen, Martin M., and Gaffney, Kelly J. Mon . "Atomistic characterization of the active-site solvation dynamics of a model photocatalyst". United States. https://doi.org/10.1038/ncomms13678. https://www.osti.gov/servlets/purl/1349102.
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@article{osti_1349102,
title = {Atomistic characterization of the active-site solvation dynamics of a model photocatalyst},
author = {van Driel, Tim B. and Kjær, Kasper S. and Hartsock, Robert W. and Dohn, Asmus O. and Harlang, Tobias and Chollet, Matthieu and Christensen, Morten and Gawelda, Wojciech and Henriksen, Niels E. and Kim, Jong Goo and Haldrup, Kristoffer and Kim, Kyung Hwan and Ihee, Hyotcherl and Kim, Jeongho and Lemke, Henrik and Sun, Zheng and Sundström, Villy and Zhang, Wenkai and Zhu, Diling and Møller, Klaus B. and Nielsen, Martin M. and Gaffney, Kelly J.},
abstractNote = {The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynamics following excitation of a model photocatalytic molecular system [Ir2(dimen)4]2+, where dimen is para-diisocyanomenthane. The time-dependent structural changes in this model photocatalyst, as well as the changes in the solvation shell structure, have been measured with ultrafast diffuse X-ray scattering and simulated with Born-Oppenheimer Molecular Dynamics. Both methods provide direct access to the solute-solvent pair distribution function, enabling the solvation dynamics around the catalytically active iridium sites to be robustly characterized. Our results provide evidence for the coordination of the iridium atoms by the acetonitrile solvent and demonstrate the viability of using diffuse X-ray scattering at free-electron laser sources for studying the dynamics of photocatalysis.},
doi = {10.1038/ncomms13678},
journal = {Nature Communications},
number = ,
volume = 7,
place = {United States},
year = {Mon Nov 28 00:00:00 EST 2016},
month = {Mon Nov 28 00:00:00 EST 2016}
}
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https://doi.org/10.1038/ncomms13678
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Figures / Tables:

Figure 1 Figure 1: Scheme and results of the XDS experiments on [Ir2(dimen)4] 2+ . (a) Shows a snapshot of [Ir2(dimen)4] 2+ in acetonitrile solution from BOMD simulations. (b) Shows the experimental set-up. (c) Shows the recorded difference scattering data and fit, each consecutive curve has been offset by 150 e.u. formore » visibility. (d) Shows examples of the four components used to fit the data; The contraction signal is simulated for a 4.2 to 2.9 Å contraction of the Ir–Ir distance with no change in the ligand twist. The ligand twist component is simulated for a 0 to 15° degree increase in the N-Ir-Ir-N ligand dihedral twist at an Ir–Ir distance of 2.9 Å. The two solute components are extracted directly from the analysis. (e) Shows a sketch of four dynamics giving rise to the signals presented in d.« less
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