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  The case of h2c3o isomers, revisited: Solving the mystery of the missing propadienone

Shingledecker, C. N., Álvarez-Barcia, S., Korn, V. H., & Kästner, J. (2019). The case of h2c3o isomers, revisited: Solving the mystery of the missing propadienone. The Astrophysical Journal, 878(2): 80. doi:10.3847/1538-4357/ab1d4a.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-5184-B Version Permalink: http://hdl.handle.net/21.11116/0000-0004-535E-6
Genre: Journal Article

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The Case of H2C3O Isomers, Revisited Solving the Mystery of the Missing Propadienone.pdf (Any fulltext), 287KB
 
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Shingledecker, Christopher N.1, Author              
Álvarez-Barcia, Sonia, Author
Korn, Viktoria H., Author
Kästner, Johannes, Author
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1Center for Astrochemical Studies at MPE, MPI for Extraterrestrial Physics, Max Planck Society, ou_1950287              

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 Abstract: To date, two isomers of H2C3O have been detected, namely, propynal (HCCCHO) and cylclopropenone (c-H2C3O). A third, propadienone (CH2CCO), has thus far eluded observers despite the fact that it is the lowest in energy of the three. This previously noted result is in contradiction to the minimum energy principle, which posits that the abundances of isomers in interstellar environments can be predicted based on their relative stabilities and suggests, rather, the importance of kinetic over thermodynamic effects in explaining the role of such species. Here, we report results of ab initio quantum chemical calculations of the reaction between H and (a) HC3O, (b) H2C3O (both propynal and propadienone), and (c) CH2CHCO. We have found that, among all possible reactions between atomic hydrogen and either propadienone or propynal, only the destruction of propadienone is barrierless and exothermic. That this destruction pathway is indeed behind the nondetection of CH2CCO is further suggested by our finding that the product of this process, the radical CH2CHCO, can subsequently react barrierlessly with H to form propenal (CH2CHCHO) which has, in fact, been detected in regions where the other two H2C3O isomers are observed. Thus, these results not only shed light on a previously unresolved astrochemical mystery, but also further highlight the importance of kinetics in understanding the abundances of interstellar molecules.

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 Dates: 2019-06-17
 Publication Status: Published online
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 Identifiers: DOI: 10.3847/1538-4357/ab1d4a
Other: LOCALID: 3148479
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Title: The Astrophysical Journal
Source Genre: Journal
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Publ. Info: Bristol; Vienna : IOP Publishing; IAEA
Pages: - Volume / Issue: 878 (2) Sequence Number: 80 Start / End Page: - Identifier: ISSN: 0004-637X
CoNE: https://pure.mpg.de/cone/journals/resource/954922828215_3