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

Ende Huang, Licheng Zhong, Jingning Xue, Xiaohu Zhou, Siyue Liu, Li Che, Hongwei Li, Hongjun Fan (), Wenrui Dong () and Xueming Yang ()
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Ende Huang: Chinese Academy of Sciences
Licheng Zhong: Chinese Academy of Sciences
Jingning Xue: Dalian Maritime University
Xiaohu Zhou: Chinese Academy of Sciences
Siyue Liu: Chinese Academy of Sciences
Li Che: Dalian Maritime University
Hongwei Li: Chinese Academy of Sciences
Hongjun Fan: Chinese Academy of Sciences
Wenrui Dong: Chinese Academy of Sciences
Xueming Yang: Chinese Academy of Sciences

Nature Communications, 2025, vol. 16, issue 1, 1-9

Abstract: 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.

Date: 2025
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DOI: 10.1038/s41467-025-57670-4

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