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<p>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 <i>syn</i>- and <i>anti</i>-CH<sub>3</sub>CHOO<sup>+</sup>, 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 CH<sub>3</sub>CHOO, 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.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年3月8日

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  • Ende Huang,
  • Licheng Zhong,
  • Jingning Xue,
  • Xiaohu Zhou,
  • Siyue Liu,
  • Li Che,
  • Hongwei Li,
  • Hongjun Fan,
  • Wenrui Dong,
  • Xueming Yang

摘要

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.