Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)–1,3-Butadiene (CH2CHCHCH2) System and the Formation of Toluene under Single Collision Conditions

Thomas, Aaron M.; He, Chao; Zhao, Long; Galimova, Galiya R.; Mebel, Alexander M.; Kaiser, Ralf I.

doi:10.1021/acs.jpca.9b00092

Title: Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH₃CC)–1,3-Butadiene (CH₂CHCHCH₂) System and the Formation of Toluene under Single Collision Conditions

Journal Article · Wed Apr 24 00:00:00 EDT 2019 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.9b00092· OSTI ID:1603095

^[1]; He, Chao ^[1]; Zhao, Long ^[1]; Galimova, Galiya R. ^[2];

^[3];

^[1]

Univ. of Hawaii at Manoa, Honolulu, HI (United States). Dept. of Chemistry
Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry; Samara National Research Univ. (Russia)
Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry

In our research, the crossed beams reactions of the 1-propynyl radical (CH₃CC; X²A₁) with 1,3-butadiene (CH₂CHCHCH₂; X¹Ag), 1,3-butadiene-d₆ (CD₂CDCDCD₂; X¹Ag), 1,3-butadiene-d₄ (CD₂CHCHCD₂; X¹Ag), and 1,3-butadiene-d₂ (CH₂CDCDCH₂; X¹Ag) were performed under single collision conditions at collision energies of about 40 kJ mol^–1. The underlying reaction mechanisms were unraveled through the combination of the experimental data with electronic structure calculations at the CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(d,p) + ZPE(B3LYP/6-311G(d,p) level of theory along with statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations. Together, these data suggest the formation of the thermodynamically most stable C₇H₈ isomer—toluene (C₆H₅CH₃)—via the barrierless addition of 1-propynyl to the 1,3-butadiene terminal carbon atom, forming a low-lying C₇H₉ intermediate that undergoes multiple isomerization steps resulting in cyclization and ultimately aromatization following hydrogen atom elimination. RRKM calculations predict that the thermodynamically less stable isomers 1,3-heptadien-5-yne, 5-methylene-1,3-cyclohexadiene, and 3-methylene-1-hexen-4-yne are also synthesized. Since the 1-propynyl radical may be present in cold molecular clouds such as TMC-1, this pathway could potentially serve as a carrier of the methyl group incorporating itself into methyl-substituted (poly)acetylenes or aromatic systems such as toluene via overall exoergic reaction mechanisms that are uninhibited by an entrance barrier. Such pathways are a necessary alternative to existing high energy reactions leading to toluene that are formally closed in the cold regions of space and are an important step toward understanding the synthesis of polycyclic aromatic hydrocarbons (PAHs) in space’s harsh extremes.

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Research Organization:: Florida International Univ. (FIU), Miami, FL (United States); Univ. of Hawaii, Honolulu, HI (United States)

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

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

OSTI ID:: 1603095

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 123, Issue 19; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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Title: Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)–1,3-Butadiene (CH2CHCHCH2) System and the Formation of Toluene under Single Collision Conditions

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Title: Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH₃CC)–1,3-Butadiene (CH₂CHCHCH₂) System and the Formation of Toluene under Single Collision Conditions