A combined experimental and computational study on the reaction dynamics of the 1-propynyl (CH3CC, X2A1) – propylene (CH3CHCH2, X1A') system: formation of 1,3-dimethylvinylacetylene (CH3CCCHCHCH3, X1A') under single collision conditions

Medvedkov, Iakov A.; Nikolayev, Anatoliy A.; He, Chao; Yang, Zhenghai; Mebel, Alexander M.; Kaiser, Ralf I.

doi:10.1080/00268976.2023.2234509

A combined experimental and computational study on the reaction dynamics of the 1-propynyl (CH₃CC, X²A₁) – propylene (CH₃CHCH₂, X¹A') system: formation of 1,3-dimethylvinylacetylene (CH₃CCCHCHCH₃, X¹A') under single collision conditions

Journal Article · Thu Jul 20 00:00:00 EDT 2023 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2023.2234509· OSTI ID:1996094

^[1]; ^[2]; ^[3]; Yang, Zhenghai ^[3]; Mebel, Alexander M. ^[4]; ^[3]

University of Hawaii at Manoa, Honolulu, HI (United States); University of Hawaii
Samara National Research University (Russia); Lebedev Physical Institute, Samara (Russia)
University of Hawaii at Manoa, Honolulu, HI (United States)
Florida International University, Miami, FL (United States)

The reaction of the 1-propynyl radical (CH₃CC; X²A₁) with propylene (CH₃CHCH₂; X¹A') was studied in a crossed molecular beam machine at a collision energy of 37 ± 1 kJ mol^–1. Experimental data combined with high-level electronic structure (CCSD(T)-F12/cc-pVTZ-F12//ωB97X-D/6-311G(d,p)) and RRKM calculations reveal the reaction mechanism. Here, the overall barrierless and exoergic reaction involves indirect reaction dynamics and commences preferentially with addition of 1-propynyl with its radical centre to the carbon–carbon double bond at the terminal carbon atom of propylene. This work focuses on molecular mass growth process (hydrogen loss channels) although theory suggests methyl loss as a prevalent channel. In these processes, the C6H9 collision complexes either emit atomic hydrogen or undergo isomerisation followed by atomic hydrogen loss to preferentially yield the cis/trans isomers of 1,3-dimethylvinylacetylene (2-hexen-4-yne) as the primary product. Analysis of reaction dynamics of 1-propynyl and ethynyl radicals with propylene along with their fractional abundance in deep space suggests formation of methyl- and dimethyl derivatives of vinylacetylene in cold molecular clouds. Once formed they may engage in fundamental molecular mass growth processes via the barrierless Hydrogen Abstraction Vinylacetylene Addition mechanism that leads to the formation of methyl- and dimethylnaphthalenes thus providing a versatile route to methyl-substituted PAHs in interstellar medium.

View Accepted Manuscript (DOE)

Research Organization:: University of Hawaii at Manoa, Honolulu, HI (United States); Florida International University, Miami, FL (United States)

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

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

OSTI ID:: 1996094

Journal Information:: Molecular Physics, Journal Name: Molecular Physics Journal Issue: 7-8 Vol. 122; ISSN 0026-8976

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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alkylated PAHs
astrochemistry

A combined experimental and computational study on the reaction dynamics of the 1-propynyl (CH3CC, X2A1) – propylene (CH3CHCH2, X1A') system: formation of 1,3-dimethylvinylacetylene (CH3CCCHCHCH3, X1A') under single collision conditions

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A combined experimental and computational study on the reaction dynamics of the 1-propynyl (CH₃CC, X²A₁) – propylene (CH₃CHCH₂, X¹A') system: formation of 1,3-dimethylvinylacetylene (CH₃CCCHCHCH₃, X¹A') under single collision conditions