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Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o-Nitrophenol

  • Yuki Nitta
    Yuki Nitta
    Department of Applied Physics, Hokkaido University, Kita 13 Nishi 8, Kita-ku, Sapporo, Hokkaido 060-8628, Japan
    More by Yuki Nitta
  • Oliver Schalk
    Oliver Schalk
    Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark
  • Hironori Igarashi
    Hironori Igarashi
    Department of Applied Physics, Hokkaido University, Kita 13 Nishi 8, Kita-ku, Sapporo, Hokkaido 060-8628, Japan
  • Satoi Wada
    Satoi Wada
    Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 10 Nishi 8, Kita-ku, Sapporo, Hokkaido 060-0810, Japan
    More by Satoi Wada
  • Takuro Tsutsumi
    Takuro Tsutsumi
    Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 10 Nishi 8, Kita-ku, Sapporo, Hokkaido 060-0810, Japan
  • Kenichiro Saita
    Kenichiro Saita
    Department of Chemistry, Faculty of Science, Hokkaido University, Kita 10 Nishi 8, Kita-ku, Sapporo, Hokkaido 060-0810, Japan
  • Tetsuya Taketsugu
    Tetsuya Taketsugu
    Department of Chemistry, Faculty of Science, Hokkaido University, Kita 10 Nishi 8, Kita-ku, Sapporo, Hokkaido 060-0810, Japan
    Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita-ku, Sapporo, Hokkaido 001-0021, Japan
  • , and 
  • Taro Sekikawa*
    Taro Sekikawa
    Department of Applied Physics, Hokkaido University, Kita 13 Nishi 8, Kita-ku, Sapporo, Hokkaido 060-8628, Japan
    *E-mail: [email protected]
Cite this: J. Phys. Chem. Lett. 2021, 12, 1, 674–679
Publication Date (Web):January 4, 2021
https://doi.org/10.1021/acs.jpclett.0c03297
Copyright © 2021 American Chemical Society

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    Abstract

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    Photolysis of o-nitrophenol, contained in brown carbon, is considered to be a major process for the generation of nitrous acid (HONO) in the atmosphere. In this Letter, we used time-resolved photoelectron spectroscopy with 29.5 eV probe pulses and ab initio calculations to disentangle all reaction steps from the excitation to the dissociation of HONO. After excitation, intersystem crossing to the triplet manifold follows ultrafast excited-state intramolecular hydrogen transfer, where the molecules deplanarizes and finally splits off HONO after 0.5–1 ps.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03297.

    • Experimental methods, including the cross-correlation traces between the pump (3.1 eV) and probe (29.5 eV) pulses and the absorption spectrum of o-nitrophenol; table of Cartesian coordinates of optimized structures; and theoretical ionization energies by density functional theory (DFT) calculations with the ωB97XD functional and the Sapporo-DZP-2012+diffuse(sp) basis set (PDF)

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    Cited By

    This article is cited by 8 publications.

    1. Eva Vandaele, Momir Mališ, Sandra Luber. The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols. Journal of Chemical Theory and Computation 2024, Article ASAP.
    2. Avery B. Dalton, Dmitry A. Fishman, Sergey A. Nizkorodov. Ultrafast Excited-State Proton Transfer in 4-Nitrocatechol: Implications for the Photochemistry of Nitrophenols. The Journal of Physical Chemistry A 2023, 127 (40) , 8307-8315. https://doi.org/10.1021/acs.jpca.3c04322
    3. Ajda Delić, Urša Skube, Martin Šala, Ana Kroflič. Kinetics and product identification of water-dissolved nitroguaiacol photolysis under artificial sunlight. Frontiers in Chemistry 2023, 11 https://doi.org/10.3389/fchem.2023.1211061
    4. Samuel McClung, Dakshitha Abeygunewardane, Spiridoula Matsika, Thomas Weinacht. Excited-state dynamics of o -nitrophenol studied with UV pump–VUV probe time-resolved photoelectron and photoion spectroscopy. The Journal of Chemical Physics 2023, 158 (14) https://doi.org/10.1063/5.0146399
    5. Shaoxun Guo, Hui Li. Photolysis of nitrophenols in gas phase and aqueous environment: a potential daytime source for atmospheric nitrous acid (HONO). Environmental Science: Atmospheres 2023, 3 (1) , 143-155. https://doi.org/10.1039/D2EA00053A
    6. Sullivan Bailey-Darland, Taylor D. Krueger, Chong Fang. Ultrafast Spectroscopies of Nitrophenols and Nitrophenolates in Solution: From Electronic Dynamics and Vibrational Structures to Photochemical and Environmental Implications. Molecules 2023, 28 (2) , 601. https://doi.org/10.3390/molecules28020601
    7. Michael S. Schuurman, Valérie Blanchet. Time-resolved photoelectron spectroscopy: the continuing evolution of a mature technique. Physical Chemistry Chemical Physics 2022, 24 (34) , 20012-20024. https://doi.org/10.1039/D1CP05885A
    8. Yuki Nitta, Oliver Schalk, Hironori Igarashi, Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, Taro Sekikawa. Real-Time Probing of Atmospheric Photochemical Reaction by Ultrashort Eextreme Ultraviolet Pulses: Nitrous Acid Release from o-Nitrophenol. 2021, 1-1. https://doi.org/10.1109/CLEO/Europe-EQEC52157.2021.9542767

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