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

被引：0
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作者：
Ende Huang [1 ]
Licheng Zhong [2 ]
Jingning Xue [1 ]
Xiaohu Zhou [3 ]
Siyue Liu [4 ]
Li Che [1 ]
Hongwei Li [1 ]
Hongjun Fan [5 ]
Wenrui Dong [4 ]
Xueming Yang [1 ]
机构：
[1] Chinese Academy of Sciences,State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics
[2] University of Chinese Academy of Sciences,College of Chemical Engineering
[3] Shenyang University of Chemical Technology,Department of Physics, School of Science
[4] Dalian Maritime University,Key Laboratory of Materials Modification by Laser, Ion, and Electron Beams, Chinese Ministry of Education, School of Physics
[5] Dalian University of Technology,Department of Chemistry
[6] Hefei National Laboratory,undefined
[7] Southern University of Science and Technology,undefined
来源：
Nature Communications | / 16卷 / 1期
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D O I：
10.1038/s41467-025-57670-4
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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.
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