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Mosley JD, Young JW, Duncan MA. Infrared spectroscopy of the acetyl cation and its protonated ketene isomer. J Chem Phys. 2014;141(2):024306doi: 10.1063/1.4887074.
Mosley, J. D., Young, J. W., & Duncan, M. A. (2014). Infrared spectroscopy of the acetyl cation and its protonated ketene isomer. The Journal of chemical physics, 141(2), 024306. https://doi.org/10.1063/1.4887074
Mosley, J D, et al. "Infrared spectroscopy of the acetyl cation and its protonated ketene isomer." The Journal of chemical physics vol. 141,2 (2014): 024306. doi: https://doi.org/10.1063/1.4887074
Mosley JD, Young JW, Duncan MA. Infrared spectroscopy of the acetyl cation and its protonated ketene isomer. J Chem Phys. 2014 Jul 14;141(2):024306. doi: 10.1063/1.4887074. PMID: 25028018.
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J Chem Phys. 2014 Jul 14;141(2):024306. doi: 10.1063/1.4887074.

Infrared spectroscopy of the acetyl cation and its protonated ketene isomer.

The Journal of chemical physics

J D Mosley, J W Young, M A Duncan

Affiliations

  1. Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA.

PMID: 25028018 DOI: 10.1063/1.4887074

Abstract

[C2,H3,O](+) ions are generated with a pulsed discharge in a supersonic expansion containing methyl acetate or acetone. These ions are mass selected and their infrared spectra are recorded via laser photodissociation and the method of argon tagging. Computational chemistry is employed to investigate structural isomers and their spectra. The acetyl cation (CH3CO(+)) is the global minimum and protonated ketene (CH2COH(+)) is the next lowest energy isomer (+176.2 kJ/mol). When methyl acetate is employed as the precursor, the infrared spectrum reveals that only the acetyl cation is formed. Partially resolved rotational structure reveals rotation about the C3 axis. When acetone is used as the precursor, acetyl is still the most abundant cation, but there is also a minor component of protonated ketene. Computations reveal a significant barrier to interconversion between the two isomers (+221 kJ/mol), indicating that protonated ketene must be obtained via kinetic trapping. Both isomers may be present in interstellar environments, and their implications for astrochemistry are discussed.

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