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Infrared identification of the Criegee intermediates syn- and anti-CH3CHOO, and their distinct conformation-dependent reactivity

Author

Listed:
  • Hui-Yu Lin

    (National Chiao Tung University)

  • Yu-Hsuan Huang

    (National Chiao Tung University)

  • Xiaohong Wang

    (Emory University)

  • Joel M. Bowman

    (Emory University)

  • Yoshifumi Nishimura

    (National Chiao Tung University)

  • Henryk A. Witek

    (National Chiao Tung University)

  • Yuan-Pern Lee

    (National Chiao Tung University
    Institute of Atomic and Molecular Sciences, Academia Sinica)

Abstract

The Criegee intermediates are carbonyl oxides that play critical roles in ozonolysis of alkenes in the atmosphere. So far, the mid-infrared spectrum of only the simplest Criegee intermediate CH2OO has been reported. Methyl substitution of CH2OO produces two conformers of CH3CHOO and consequently complicates the infrared spectrum. Here we report the transient infrared spectrum of syn- and anti-CH3CHOO, produced from CH3CHI + O2 in a flow reactor, using a step-scan Fourier-transform spectrometer. Guided and supported by high-level full-dimensional quantum calculations, rotational contours of the four observed bands are simulated successfully and provide definitive identification of both conformers. Furthermore, anti-CH3CHOO shows a reactivity greater than syn-CH3CHOO towards NO/NO2; at the later period of reaction, the spectrum can be simulated with only syn-CH3CHOO. Without NO/NO2, anti-CH3CHOO also decays much faster than syn-CH3CHOO. The direct infrared detection of syn- and anti-CH3CHOO should prove useful for field measurements and laboratory investigations of the Criegee mechanism.

Suggested Citation

  • Hui-Yu Lin & Yu-Hsuan Huang & Xiaohong Wang & Joel M. Bowman & Yoshifumi Nishimura & Henryk A. Witek & Yuan-Pern Lee, 2015. "Infrared identification of the Criegee intermediates syn- and anti-CH3CHOO, and their distinct conformation-dependent reactivity," Nature Communications, Nature, vol. 6(1), pages 1-7, November.
    • Handle: RePEc:nat:natcom:v:6:y:2015:i:1:d:10.1038_ncomms8012
    DOI: 10.1038/ncomms8012
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