Reaction Dynamics in Astrochemistry: Low-Temperature Pathways to Polycyclic Aromatic Hydrocarbons in the Interstellar Medium

Kaiser, Ralf I.; Parker, Dorian S. N.; Mebel, Alexander M.

doi:10.1146/annurev-physchem-040214-121502

Title: Reaction Dynamics in Astrochemistry: Low-Temperature Pathways to Polycyclic Aromatic Hydrocarbons in the Interstellar Medium

Journal Article · Thu Nov 20 00:00:00 EST 2014 · Annual Review of Physical Chemistry

DOI:https://doi.org/10.1146/annurev-physchem-040214-121502· OSTI ID:1602874

Kaiser, Ralf I. ^[1]; Parker, Dorian S. N. ^[1]; Mebel, Alexander M. ^[2]

Univ. of Hawaii at Manoa, Honolulu, HI (United States)
Florida International Univ., Miami, FL (United States)

Bimolecular reactions of phenyl-type radicals with the C4 and C5 hydrocarbons vinylacetylene and (methyl-substituted) 1,3-butadiene have been found to synthesize polycyclic aromatic hydrocarbons (PAHs) with naphthalene and 1,4-dihydronaphthalene cores in exoergic and entrance barrierless reactions under single-collision conditions. The reaction mechanism involves the initial formation of a van der Waals complex and addition of a phenyl-type radical to the C1 position of a vinyl-type group through a submerged barrier. Investigations suggest that in the hydrocarbon reactant, the vinyl-type group must be in conjugation with a –C≡CH or –HC=CH₂ group to form a resonantly stabilized free radical intermediate, which eventually isomerizes to a cyclic intermediate followed by hydrogen loss and aromatization (PAH formation). Finally, the vinylacetylene-mediated formation of PAHs might be expanded to more complex PAHs, such as anthracene and phenanthrene, in cold molecular clouds via barrierless reactions involving phenyl-type radicals, such as naphthyl, which cannot be accounted for by the classical hydrogen abstraction–acetylene addition mechanism.

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Research Organization:: Univ. of Hawaii at Manoa, Honolulu, HI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-03ER15411; FG02-04ER15570

OSTI ID:: 1602874

Journal Information:: Annual Review of Physical Chemistry, Vol. 66, Issue 1; ISSN 0066-426X

Publisher:: Annual ReviewsCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: Reaction Dynamics in Astrochemistry: Low-Temperature Pathways to Polycyclic Aromatic Hydrocarbons in the Interstellar Medium

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