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Title: Tracking structural solvent reorganization and recombination dynamics following e– photoabstraction from aqueous I– with femtosecond x-ray spectroscopy and scattering

Abstract

Here we present a sub-picosecond resolved investigation of the structural solvent reorganization and geminate recombination dynamics following 400 nm two-photon excitation and photodetachment of a valence p electron from the aqueous atomic solute, I–(aq). The measurements utilized time-resolved X-ray Absorption Near Edge Structure (TR-XANES) spectroscopy and X-ray Solution Scattering (TR-XSS) at the Linac Coherent Light Source x-ray free electron laser in a laser pump/x-ray probe experiment. The XANES measurements around the L1-edge of the generated nascent iodine atoms (I0) yield an average electron ejection distance from the iodine parent of 7.4 ± 1.5 Å with an excitation yield of about 1/3 of the 0.1M NaI aqueous solution. The kinetic traces of the XANES measurement are in agreement with a purely diffusion-driven geminate iodine–electron recombination model without the need for a long-lived (I0:e–) contact pair. Nonequilibrium classical molecular dynamics simulations indicate a delayed response of the caging H2O solvent shell and this is supported by the structural analysis of the XSS data: We identify a two-step process exhibiting a 0.1 ps delayed solvent shell reorganization time within the tight H-bond network and a 0.3 ps time constant for the mean iodine–oxygen distance changes. The results indicate that most of the reorganizationmore » can be explained classically by a transition from a hydrophilic cavity with a well-ordered first solvation shell (hydrogens pointing toward I–) to an expanded cavity around I0 with a more random orientation of the H2O molecules in a broadened first solvation shell.« less

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [3]; ORCiD logo [4]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [3]; ORCiD logo [5];  [6]; ORCiD logo [1];  [1];  [1]; ORCiD logo [7]; ORCiD logo [8]; ORCiD logo [9];  [10]; ORCiD logo [7];  [11] more »; ORCiD logo [12]; ORCiD logo [13]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [14] « less
+ Show Author Affiliations
  1. Technical Univ. of Denmark, Lyngby (Denmark)
  2. Hamburg Centre for Ultrafast Imaging, Hamburg (Germany); European X-ray Free-Electron Laser (XFEL), Schenefeld (Germany)
  3. European X-ray Free-Electron Laser (XFEL), Schenefeld (Germany)
  4. Technical Univ. of Denmark, Lyngby (Denmark); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
  5. European X-ray Free-Electron Laser (XFEL), Schenefeld (Germany); Universidad Autonoma de Madrid (Spain); IMDEA Nanosciencia, Madrid (Spain)
  6. Technical Univ. of Denmark, Lyngby (Denmark); Lund Univ. (Sweden)
  7. Wigner Research Center for Physics, Budapest (Hungary)
  8. European X-ray Free-Electron Laser (XFEL), Schenefeld (Germany); Univ. of Hamburg (Germany)
  9. Technical Univ. of Denmark, Lyngby (Denmark); Wigner Research Center for Physics, Budapest (Hungary)
  10. Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)
  11. SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
  12. Technical Univ. of Denmark, Lyngby (Denmark); European X-ray Free-Electron Laser (XFEL), Schenefeld (Germany)
  13. SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
  14. Hamburg Centre for Ultrafast Imaging, Hamburg (Germany); European X-ray Free-Electron Laser (XFEL), Schenefeld (Germany); Univ. of Hamburg (Germany)
Publication Date:
Research Org.:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Linac Coherent Light Source (LCLS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); German Research Foundation (DFG); Danish National Research Foundation (DFF); Spanish MIU; Universidad Autónoma de Madrid; Spanish MICIU; IMDEA-Nanociencia; Icelandic Research Fund; European Regional Development Fund; Hungarian National Research
OSTI Identifier:
1989356
Grant/Contract Number:  
AC02-76SF00515; KU 4184/1-1; 4002-00272; 8021-00347B; BEAGAL18/00092; SI2/PBG/2020-00003; PID2019-108678GB-I00; SEV-2016-0686; 196279-051; VEKOP-2.3.2-16-2017-00015; NKFIH PD 134976
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 157; Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Molecular dynamics; Free electron lasers; Laser physics; Geminate recombination; X-ray absorption spectroscopy; X-ray scattering; X-ray spectroscopy; Chemical bonding; Solvation

Citation Formats

Vester, Peter, Kubicek, Katharina, Alonso-Mori, Roberto, Assefa, Tadesse, Biasin, Elisa, Christensen, Morten, Dohn, Asmus O., van Driel, Tim B., Galler, Andreas, Gawelda, Wojciech, Harlang, Tobias C. B., Henriksen, Niels E., Kjær, Kasper S., Kuhlman, Thomas S., Németh, Zoltán, Nurekeyev, Zhangatay, Pápai, Mátyás, Rittman, Jochen, Vankó, György, Yavas, Hasan, Zederkof, Diana B., Bergmann, Uwe, Nielsen, Martin M., Møller, Klaus B., Haldrup, Kristoffer, and Bressler, Christian. Tracking structural solvent reorganization and recombination dynamics following e– photoabstraction from aqueous I– with femtosecond x-ray spectroscopy and scattering. United States: N. p., 2022. Web. doi:10.1063/5.0107224.
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Vester, Peter, Kubicek, Katharina, Alonso-Mori, Roberto, Assefa, Tadesse, Biasin, Elisa, Christensen, Morten, Dohn, Asmus O., van Driel, Tim B., Galler, Andreas, Gawelda, Wojciech, Harlang, Tobias C. B., Henriksen, Niels E., Kjær, Kasper S., Kuhlman, Thomas S., Németh, Zoltán, Nurekeyev, Zhangatay, Pápai, Mátyás, Rittman, Jochen, Vankó, György, Yavas, Hasan, Zederkof, Diana B., Bergmann, Uwe, Nielsen, Martin M., Møller, Klaus B., Haldrup, Kristoffer, & Bressler, Christian. Tracking structural solvent reorganization and recombination dynamics following e– photoabstraction from aqueous I– with femtosecond x-ray spectroscopy and scattering. United States. https://doi.org/10.1063/5.0107224
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Vester, Peter, Kubicek, Katharina, Alonso-Mori, Roberto, Assefa, Tadesse, Biasin, Elisa, Christensen, Morten, Dohn, Asmus O., van Driel, Tim B., Galler, Andreas, Gawelda, Wojciech, Harlang, Tobias C. B., Henriksen, Niels E., Kjær, Kasper S., Kuhlman, Thomas S., Németh, Zoltán, Nurekeyev, Zhangatay, Pápai, Mátyás, Rittman, Jochen, Vankó, György, Yavas, Hasan, Zederkof, Diana B., Bergmann, Uwe, Nielsen, Martin M., Møller, Klaus B., Haldrup, Kristoffer, and Bressler, Christian. Thu . "Tracking structural solvent reorganization and recombination dynamics following e– photoabstraction from aqueous I– with femtosecond x-ray spectroscopy and scattering". United States. https://doi.org/10.1063/5.0107224. https://www.osti.gov/servlets/purl/1989356.
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@article{osti_1989356,
title = {Tracking structural solvent reorganization and recombination dynamics following e– photoabstraction from aqueous I– with femtosecond x-ray spectroscopy and scattering},
author = {Vester, Peter and Kubicek, Katharina and Alonso-Mori, Roberto and Assefa, Tadesse and Biasin, Elisa and Christensen, Morten and Dohn, Asmus O. and van Driel, Tim B. and Galler, Andreas and Gawelda, Wojciech and Harlang, Tobias C. B. and Henriksen, Niels E. and Kjær, Kasper S. and Kuhlman, Thomas S. and Németh, Zoltán and Nurekeyev, Zhangatay and Pápai, Mátyás and Rittman, Jochen and Vankó, György and Yavas, Hasan and Zederkof, Diana B. and Bergmann, Uwe and Nielsen, Martin M. and Møller, Klaus B. and Haldrup, Kristoffer and Bressler, Christian},
abstractNote = {Here we present a sub-picosecond resolved investigation of the structural solvent reorganization and geminate recombination dynamics following 400 nm two-photon excitation and photodetachment of a valence p electron from the aqueous atomic solute, I–(aq). The measurements utilized time-resolved X-ray Absorption Near Edge Structure (TR-XANES) spectroscopy and X-ray Solution Scattering (TR-XSS) at the Linac Coherent Light Source x-ray free electron laser in a laser pump/x-ray probe experiment. The XANES measurements around the L1-edge of the generated nascent iodine atoms (I0) yield an average electron ejection distance from the iodine parent of 7.4 ± 1.5 Å with an excitation yield of about 1/3 of the 0.1M NaI aqueous solution. The kinetic traces of the XANES measurement are in agreement with a purely diffusion-driven geminate iodine–electron recombination model without the need for a long-lived (I0:e–) contact pair. Nonequilibrium classical molecular dynamics simulations indicate a delayed response of the caging H2O solvent shell and this is supported by the structural analysis of the XSS data: We identify a two-step process exhibiting a 0.1 ps delayed solvent shell reorganization time within the tight H-bond network and a 0.3 ps time constant for the mean iodine–oxygen distance changes. The results indicate that most of the reorganization can be explained classically by a transition from a hydrophilic cavity with a well-ordered first solvation shell (hydrogens pointing toward I–) to an expanded cavity around I0 with a more random orientation of the H2O molecules in a broadened first solvation shell.},
doi = {10.1063/5.0107224},
journal = {Journal of Chemical Physics},
number = 22,
volume = 157,
place = {United States},
year = {Thu Dec 08 00:00:00 EST 2022},
month = {Thu Dec 08 00:00:00 EST 2022}
}
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  • DOI: 10.1021/cr60263a002

Diffusion-controlled reaction rates
journal, August 1949

The Ultrafast Dynamics of Photodetachment
journal, May 2008

Bond Breaks of Nucleotides by Dissociative Electron Transfer of Nonequilibrium Prehydrated Electrons: A New Molecular Mechanism for Reductive DNA Damage
journal, August 2009

  • Wang, Chun-Rong; Nguyen, Jenny; Lu, Qing-Bin
  • Journal of the American Chemical Society, Vol. 131, Issue 32
  • DOI: 10.1021/ja902675g

Ultrafast dynamics for electron photodetachment from aqueous hydroxide
journal, June 2004

  • Crowell, Robert A.; Lian, Rui; Shkrob, Ilya A.
  • The Journal of Chemical Physics, Vol. 120, Issue 24
  • DOI: 10.1063/1.1739213

Photoemission from Aqueous Alkali-Metal−Iodide Salt Solutions Using EUV Synchrotron Radiation
journal, April 2004

  • Weber, R.; Winter, B.; Schmidt, P. M.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 15
  • DOI: 10.1021/jp030776x

Molecular dynamics simulation of an excess charge in water using mobile Gaussian orbitals
journal, August 1995

  • Staib, Arnulf; Borgis, Daniel
  • The Journal of Chemical Physics, Vol. 103, Issue 7
  • DOI: 10.1063/1.470524

The effect of anisotropic reactivity and interaction potential on the kinetics of diffusion controlled reactions
journal, September 2000

  • Shushin, A. I.
  • The Journal of Chemical Physics, Vol. 113, Issue 10
  • DOI: 10.1063/1.1288187

Reorientional dynamics of water molecules in anionic hydration shells
journal, June 2007

  • Laage, D.; Hynes, J. T.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 27
  • DOI: 10.1073/pnas.0701699104

Electronic and Solvent Relaxation Dynamics of a Photoexcited Aqueous Halide
journal, January 1996

  • Sheu, Wen-Shyan; Rossky, Peter J.
  • The Journal of Physical Chemistry, Vol. 100, Issue 4
  • DOI: 10.1021/jp9513531

Precursors of the Charge-Transfer-to-Solvent States in I - (H 2 O) n Clusters
journal, August 2000

  • Chen, Hsing-Yin; Sheu, Wen-Shyan
  • Journal of the American Chemical Society, Vol. 122, Issue 31
  • DOI: 10.1021/ja000207s

Disentangling detector data in XFEL studies of temporally resolved solution state chemistry
journal, January 2015

  • van Driel, Tim Brandt; Kjær, Kasper Skov; Biasin, Elisa
  • Faraday Discussions, Vol. 177
  • DOI: 10.1039/c4fd00203b

Anisotropy enhanced X-ray scattering from solvated transition metal complexes
journal, February 2018

  • Biasin, Elisa; van Driel, Tim B.; Levi, Gianluca
  • Journal of Synchrotron Radiation, Vol. 25, Issue 2
  • DOI: 10.1107/s1600577517016964

Subpicosecond Measurements of Polar Solvation Dynamics: Coumarin 153 Revisited
journal, November 1995

  • Horng, M. L.; Gardecki, J. A.; Papazyan, A.
  • The Journal of Physical Chemistry, Vol. 99, Issue 48
  • DOI: 10.1021/j100048a004

Aqueous solvation dynamics with a quantum mechanical Solute: Computer simulation studies of the photoexcited hydrated electron
journal, October 1994

  • Schwartz, Benjamin J.; Rossky, Peter J.
  • The Journal of Chemical Physics, Vol. 101, Issue 8
  • DOI: 10.1063/1.468319

Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions †
journal, April 2009

  • Wick, Collin D.; Xantheas, Sotiris S.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 13
  • DOI: 10.1021/jp806782r

Electron Binding Energies of Aqueous Alkali and Halide Ions:  EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations
journal, May 2005

  • Winter, Bernd; Weber, Ramona; Hertel, Ingolf V.
  • Journal of the American Chemical Society, Vol. 127, Issue 19
  • DOI: 10.1021/ja042908l
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