Gas-Phase Formation of C5H6 Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X2Π) with 1,2-Butadiene (CH3CHCCH2; X1A')
Abstract
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.
- Authors:
-
[1];
[5];
[1]
- Univ. of Hawai’i at Manoa, Honolulu, HI (United States)
- Samara National Research Univ. (Russia)
- Samara National Research Univ. (Russia); Florida International Univ., Miami, FL (United States)
- Samara National Research Univ. (Russia); Lebedev Physical Inst., Samara (Russia)
- Florida International Univ., Miami, FL (United States)
- Publication Date:
- Research Org.:
- Univ. of Hawaii at Manoa, Honolulu, HI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Russian Federation
- OSTI Identifier:
- 1763396
- Grant/Contract Number:
- FG02-03ER15411; FG02-04ER15570; 14.Y26.31.0020
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Volume: 125; Journal Issue: 1; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Hydrogen; Hydrocarbons; Chemical reactions; Energy; Molecular structure
Citation Formats
He, Chao, Nikolayev, Anatoliy A., Zhao, Long, Thomas, Aaron M., Doddipatla, Srinivas, Galimova, Galiya R., Azyazov, Valeriy N., Mebel, Alexander M., and Kaiser, Ralf I. Gas-Phase Formation of C5H6 Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X2Π) with 1,2-Butadiene (CH3CHCCH2; X1A'). United States: N. p., 2021.
Web. doi:10.1021/acs.jpca.0c08731.
He, Chao, Nikolayev, Anatoliy A., Zhao, Long, Thomas, Aaron M., Doddipatla, Srinivas, Galimova, Galiya R., Azyazov, Valeriy N., Mebel, Alexander M., & Kaiser, Ralf I. Gas-Phase Formation of C5H6 Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X2Π) with 1,2-Butadiene (CH3CHCCH2; X1A'). United States. https://doi.org/10.1021/acs.jpca.0c08731
He, Chao, Nikolayev, Anatoliy A., Zhao, Long, Thomas, Aaron M., Doddipatla, Srinivas, Galimova, Galiya R., Azyazov, Valeriy N., Mebel, Alexander M., and Kaiser, Ralf I. Mon .
"Gas-Phase Formation of C5H6 Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X2Π) with 1,2-Butadiene (CH3CHCCH2; X1A')". United States. https://doi.org/10.1021/acs.jpca.0c08731. https://www.osti.gov/servlets/purl/1763396.
@article{osti_1763396,
title = {Gas-Phase Formation of C5H6 Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X2Π) with 1,2-Butadiene (CH3CHCCH2; X1A')},
author = {He, Chao and Nikolayev, Anatoliy A. and Zhao, Long and Thomas, Aaron M. and Doddipatla, Srinivas and Galimova, Galiya R. and Azyazov, Valeriy N. and Mebel, Alexander M. and Kaiser, Ralf I.},
abstractNote = {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.},
doi = {10.1021/acs.jpca.0c08731},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 1,
volume = 125,
place = {United States},
year = {Mon Jan 04 00:00:00 EST 2021},
month = {Mon Jan 04 00:00:00 EST 2021}
}
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