首页|Identification of Trans- and Cis-2-Methylcyclopropanecarboxylic acid using EVV 2DIR spectroscopy: A theoretical study

Identification of Trans- and Cis-2-Methylcyclopropanecarboxylic acid using EVV 2DIR spectroscopy: A theoretical study

扫码查看
原文链接
  • NSTL
  • Elsevier
Due to the reversible trans-cis geometric isomerization reaction between trans- and cis-2-methyl-cyclopropanecarboxylic acid (MCA) in gas-phase, it is impossible to distinguish them by linear infrared spectroscopy experiments. We show that the spectral signatures between trans- and cis-MCA are well resolved in ab initio calculated gas-phase electron-vibration-vibration two-dimensional infrared (EVV 2DIR) spectra. We further analyse the vibration mode pairs that mainly contribute to the intensity of these characteristic cross-peaks. Our work suggests that the EVV 2DIR technique can be used to in situ detect the concentration ratio of each species in the reversible reaction processes.

Vibrational spectroscopyTwo-dimensional infrared spectroscopy (2DIR)2-Methylcyclopropanecarboxylic acidReversible reaction2-DIMENSIONAL INFRARED-SPECTROSCOPYQUANTIFICATION

Long, Fengqin、Xie, Hua、Zhuang, Wei

展开 >

Chinese Acad Sci

2022

10.1016/j.cplett.2021.139301

Chemical Physics Letters

Chemical Physics Letters

EISCI
ISSN：0009-2614
年,卷(期)：2022.788
  • 32