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Gas-Phase Formation of C5H6 Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X2Π) with 1,2-Butadiene (CH3CHCCH2; X1A')

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [3];  [3];  [3];  [4];  [5];  [6];  [3]
  1. Univ. of Hawai’i at Manoa, Honolulu, HI (United States); University of Hawaii at Manoa
  2. Samara National Research Univ. (Russia)
  3. Univ. of Hawai’i at Manoa, Honolulu, HI (United States)
  4. Samara National Research Univ. (Russia); Florida International Univ., Miami, FL (United States)
  5. Samara National Research Univ. (Russia); Lebedev Physical Inst., Samara (Russia)
  6. Florida International Univ., Miami, FL (United States)
+ Show Author Affiliations

The bimolecular gas-phase reaction of the methylidyne radical (CH; X2Π) with 1,2-butadiene (CH2CCHCH3; X1A’) was investigated at a collision energy of 20.6 kJ mol-1 under single collision conditions. Combining our laboratory data with high-level electronic structure calculations, we reveal that this bimolecular reaction proceeds through the barrierless addition of the methylidyne radical to the carbon-carbon double bonds of 1,2-butadiene leading to doublet C5H7 intermediates. These collision adducts undergo a non-statistical unimolecular decomposition through atomic hydrogen elimination to at least the cyclic 1-vinyl-cyclopropene (p5/p26), 1-methyl-3-methylenecyclopropene (p28), and 1,2-bis(me-thylene)cyclopropane (p29) in overall exoergic reactions. Lastly, the barrierless nature of this bimolecular reaction suggests that these cyclic C5H6 isomers might be viable targets to be searched in cold molecular clouds like TMC-1.

Research Organization:
Univ. of Hawaii at Manoa, Honolulu, HI (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Russian Federation
Grant/Contract Number:
FG02-03ER15411; FG02-04ER15570
OSTI ID:
1763396
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 1 Vol. 125; ISSN 1089-5639
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemical reactions
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