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Title: Picosecond sulfur K-edge X-ray absorption spectroscopy with applications to excited state proton transfer

Abstract

Picosecond X-ray absorption (XA) spectroscopy at the S K-edge (~2.4 keV) is demonstrated and used to monitor excited state dynamics in a small organosulfur molecule (2-Thiopyridone, 2TP) following optical excitation. Multiple studies have reported that the thione (2TP) is converted into the thiol (2-Mercaptopyridine, 2MP) following photoexcitation. However, the timescale and photochemical pathway of this reaction remain uncertain. In this work, time-resolved XA spectroscopy at the S K-edge is used to monitor the formation and decay of two transient species following 400nm excitation of 2TP dissolved in acetonitrile. The first transient species forms within the instrument response time (70 ps) and decays within 6 ns. The second transient species forms on a timescale of ~400 ps and decays on a 15 ns timescale. Time-dependent density functional theory is used to identify the first and second transient species as the lowestlying triplet states of 2TP and 2MP, respectively. This study demonstrates transient S K-edge XA spectroscopy as a sensitive and viable probe of time-evolving charge dynamics near sulfur sites in small molecules with future applications towards studying complex biological and material systems.

Authors:
 [1];  [1];  [2];  [2];  [2];  [2];  [2];  [1]
+ Show Author Affiliations
  1. Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Ultrafast X-ray Science Lab., Chemical Sciences Division
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1379901
Alternate Identifier(s):
OSTI ID: 1361883; OSTI ID: 1369310
Grant/Contract Number:  
AC02-05CH11231; SC0002190; AC02-76SF00515
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

Citation Formats

Van Kuiken, Benjamin E., Ross, Matthew R., Strader, Matthew L., Cordones, Amy A., Cho, Hana, Lee, Jae Hyuk, Schoenlein, Robert W., and Khalil, Munira. Picosecond sulfur K-edge X-ray absorption spectroscopy with applications to excited state proton transfer. United States: N. p., 2017. Web. doi:10.1063/1.4983157.
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Van Kuiken, Benjamin E., Ross, Matthew R., Strader, Matthew L., Cordones, Amy A., Cho, Hana, Lee, Jae Hyuk, Schoenlein, Robert W., & Khalil, Munira. Picosecond sulfur K-edge X-ray absorption spectroscopy with applications to excited state proton transfer. United States. https://doi.org/10.1063/1.4983157
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Van Kuiken, Benjamin E., Ross, Matthew R., Strader, Matthew L., Cordones, Amy A., Cho, Hana, Lee, Jae Hyuk, Schoenlein, Robert W., and Khalil, Munira. Mon . "Picosecond sulfur K-edge X-ray absorption spectroscopy with applications to excited state proton transfer". United States. https://doi.org/10.1063/1.4983157. https://www.osti.gov/servlets/purl/1379901.
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@article{osti_1379901,
title = {Picosecond sulfur K-edge X-ray absorption spectroscopy with applications to excited state proton transfer},
author = {Van Kuiken, Benjamin E. and Ross, Matthew R. and Strader, Matthew L. and Cordones, Amy A. and Cho, Hana and Lee, Jae Hyuk and Schoenlein, Robert W. and Khalil, Munira},
abstractNote = {Picosecond X-ray absorption (XA) spectroscopy at the S K-edge (~2.4 keV) is demonstrated and used to monitor excited state dynamics in a small organosulfur molecule (2-Thiopyridone, 2TP) following optical excitation. Multiple studies have reported that the thione (2TP) is converted into the thiol (2-Mercaptopyridine, 2MP) following photoexcitation. However, the timescale and photochemical pathway of this reaction remain uncertain. In this work, time-resolved XA spectroscopy at the S K-edge is used to monitor the formation and decay of two transient species following 400nm excitation of 2TP dissolved in acetonitrile. The first transient species forms within the instrument response time (70 ps) and decays within 6 ns. The second transient species forms on a timescale of ~400 ps and decays on a 15 ns timescale. Time-dependent density functional theory is used to identify the first and second transient species as the lowestlying triplet states of 2TP and 2MP, respectively. This study demonstrates transient S K-edge XA spectroscopy as a sensitive and viable probe of time-evolving charge dynamics near sulfur sites in small molecules with future applications towards studying complex biological and material systems.},
doi = {10.1063/1.4983157},
journal = {Structural Dynamics},
number = 4,
volume = 4,
place = {United States},
year = {Mon May 08 00:00:00 EDT 2017},
month = {Mon May 08 00:00:00 EDT 2017}
}
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https://doi.org/10.1063/1.4983157
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Picosecond X-ray absorption measurements of the ligand substitution dynamics of Fe(CO)5 in ethanol
journal, January 2011

  • Ahr, Brian; Chollet, Matthieu; Adams, Bernhard
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 13
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Ultrafast conversions between hydrogen bonded structures in liquid water observed by femtosecond x-ray spectroscopy
journal, December 2009

  • Wen, Haidan; Huse, Nils; Schoenlein, Robert W.
  • The Journal of Chemical Physics, Vol. 131, Issue 23
  • DOI: 10.1063/1.3273204

Diagonalisation of the Dirac Hamiltonian as a basis for a relativistic many-body procedure
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Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex
journal, January 2009

Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering
text, January 2021

Orbital-specific mapping of the ligand exchange dynamics of $Fe(CO)_{5}$ in solution
text, January 2015

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    • Physical Chemistry Chemical Physics, Vol. 20, Issue 9
    • DOI: 10.1039/c7cp04880g

    Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone
    journal, September 2019

    • Norell, J.; Eckert, S.; Van Kuiken, B. E.
    • The Journal of Chemical Physics, Vol. 151, Issue 11
    • DOI: 10.1063/1.5109840

    Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers
    journal, April 2019

    • Wernet, Philippe
    • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145
    • DOI: 10.1098/rsta.2017.0464

    Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers
    text, January 2019

    Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers
    journal, April 2019

    • Wernet, Philippe
    • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145
    • DOI: 10.1098/rsta.2017.0464
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