4.6 Article

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

Journal

CHEMICAL PHYSICS LETTERS
Volume 788, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.cplett.2021.139301

Keywords

Vibrational spectroscopy; Two-dimensional infrared spectroscopy (2DIR); 2-Methylcyclopropanecarboxylic acid; Reversible reaction

Funding

  1. National Natural Science Foundation of China [21873101]

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The EVV 2DIR technique can effectively distinguish the spectral signatures between trans- and cis-MCA, and further analysis on the contribution of vibration mode pairs to characteristic cross-peaks has been conducted. This provides a method for in situ detection of concentration ratio of each species in reversible reaction processes.
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.

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