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Conformer-specific Infrared spectroscopy of cationic Criegee intermediates syn- and anti-CH3CHOO+

Author

Listed:
  • Ende Huang

    (Chinese Academy of Sciences
    University of Chinese Academy of Sciences)

  • Licheng Zhong

    (Chinese Academy of Sciences
    Shenyang University of Chemical Technology)

  • Jingning Xue

    (Dalian Maritime University)

  • Xiaohu Zhou

    (Chinese Academy of Sciences)

  • Siyue Liu

    (Chinese Academy of Sciences
    Dalian University of Technology)

  • Li Che

    (Dalian Maritime University)

  • Hongwei Li

    (Chinese Academy of Sciences
    University of Chinese Academy of Sciences)

  • Hongjun Fan

    (Chinese Academy of Sciences
    University of Chinese Academy of Sciences)

  • Wenrui Dong

    (Chinese Academy of Sciences
    University of Chinese Academy of Sciences
    Hefei National Laboratory)

  • Xueming Yang

    (Chinese Academy of Sciences
    Hefei National Laboratory
    Southern University of Science and Technology)

Abstract

Criegee intermediates are pivotal in atmospheric chemistry, yet their cationic forms remain poorly understood. This study presents the infrared spectra of cationic Criegee intermediates, specifically syn- and anti-CH3CHOO+, using vacuum ultraviolet photoionization coupled with IR photon dissociation spectroscopy. Combined with quantum chemistry calculations, we explore conformer-specific infrared spectra and identify distinct unimolecular reaction pathways for each conformer. Our method reveals structural differences between neutral and cationic CH3CHOO, including a lower isomerization barrier in the cationic form. This approach enables the investigation of conformer-specific IR spectroscopy for cationic species, which is challenging using direct IR absorption methods. By exploiting these distinct reaction pathways, we can conduct conformer-specific spectroscopic studies, advancing our ability to trace specific molecular conformations in complex chemical processes in both atmospheric and interstellar contexts.

Suggested Citation

  • Ende Huang & Licheng Zhong & Jingning Xue & Xiaohu Zhou & Siyue Liu & Li Che & Hongwei Li & Hongjun Fan & Wenrui Dong & Xueming Yang, 2025. "Conformer-specific Infrared spectroscopy of cationic Criegee intermediates syn- and anti-CH3CHOO+," Nature Communications, Nature, vol. 16(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-57670-4
    DOI: 10.1038/s41467-025-57670-4
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