Vibrational spectroscopy and structural characterization of neutral and cationic hydroxyacetone

Huang，Ende1,2; Liu，Siyue1,3; Zhou，Xiaohu1; Zhong，Licheng1; Ma，Shuze1,2; Wang，Ransheng1,2; Li，Hongwei1; Yang，Jinrong4; He，Xiao4,5; Dong，Wenrui1,6; Yang，Xueming1,7

2025-02-05

10.1016/j.molstruc.2024.139871

Journal of Molecular Structure   影响因子和分区

0022-2860

In this study, we utilized the infrared (IR)–vacuum-ultraviolet (VUV) non-resonant ionization and fragmentation detected IR spectroscopy (NRIFD-IR) technique to explore the IR spectra (2700–7200 cm) and the structures of both neutral and cationic hydroxyacetone. By comparing the experimentally obtained IR spectra with the anharmonic frequencies calculated at the B2PLYP-D3/cc-pVTZ and B3LYP-D3(BJ)/def2-TZVPP level of theory, we assigned the structures of hydroxyacetone and its cation. Notably, we observed a discrepancy in the neutral spectrum within the CH stretch region, depending on whether the parent or fragment channel was monitored. This observation suggests that the near-threshold dissociative ionization process exhibits mode-selectivity, implying that certain vibrational modes play a crucial role in either facilitating or inhibiting the dissociation event.

Cationic structure Infrared spectroscopy Molecular structure

英语

其他

2-s2.0-85203245470

Scopus

1.State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian,116023,China
2.University of Chinese Academy of Sciences,Beijing,100049,China
3.Key Laboratory of Materials Modification by Lase,Ion,and Electron Beams,Chinese Ministry of Education,School of Physics,Dalian University of Technology,Dalian,116024,China
4.Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development,Shanghai Frontiers Science Center of Molecule Intelligent Syntheses,School of Chemistry and Molecular Engineering,East China Normal University,Shanghai,200062,China
5.New York University-East China Normal University Center for Computational,New York University Shanghai,18 Chemistry, Shanghai,200062,China
6.Hefei National Laboratory,Hefei,230088,China
7.Department of Chemistry,Southern University of Science and Technology,Shenzhen,518055,China

Huang，Ende,Liu，Siyue,Zhou，Xiaohu,et al. Vibrational spectroscopy and structural characterization of neutral and cationic hydroxyacetone[J]. Journal of Molecular Structure,2025,1321.

Huang，Ende.,Liu，Siyue.,Zhou，Xiaohu.,Zhong，Licheng.,Ma，Shuze.,...&Yang，Xueming.(2025).Vibrational spectroscopy and structural characterization of neutral and cationic hydroxyacetone.Journal of Molecular Structure,1321.

Huang，Ende,et al."Vibrational spectroscopy and structural characterization of neutral and cationic hydroxyacetone".Journal of Molecular Structure 1321(2025).