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Title: A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A')

Abstract

The crossed molecular beam reactions of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and ethylene-d4 (D2CCD2; X1A1g) were performed at collision energies of 31 kJ mol₋1 under single collision conditions. Combining our laboratory data with ab initio electronic structure and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations, we reveal in this work that the reaction is initiated by the barrierless addition of the 1-propynyl radical to the π-electron density of the unsaturated hydrocarbon of ethylene leading to a doublet C5H7 intermediate(s) with a life time(s) longer than the rotation period(s). The reaction eventually produces 1-penten-3-yne (p1) plus a hydrogen atom with an overall reaction exoergicity of 111 ± 16 kJ mol₋1. About 35% of p1 originates from the initial collision complex followed by C–H bond rupture via a tight exit transition state located 22 kJ mol₋1 above the separated products. The collision complex (i1) can also undergo a [1,2] hydrogen atom shift to the CH3CHCCCH3 intermediate (i2) prior to a hydrogen atom release; RRKM calculations suggest that this pathway contributes to about 65% of p1. In higher density environments such as in combustion flames and circumstellar envelopes of carbon stars close to the central star, 1-penten-3-yne (p1) may eventually form themore » cyclopentadiene (c-C5H6) isomer via hydrogen atom assisted isomerization followed by hydrogen abstraction to the cyclopentadienyl radical (c-C5H5) as an important pathway to key precursors to polycyclic aromatic hydrocarbons (PAHs) and to carbonaceous nanoparticles.« less

Authors:
 [1];  [1]; ORCiD logo [2];  [3]; ORCiD logo [3]; ORCiD logo [1]
  1. Univ. of Hawaii at Manoa, Honolulu, HI (United States). Dept. of Chemistry
  2. Department of Chemistry; University of Hawai’i at Manoa; Honolulu; USA
  3. Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry; Samara National Research Univ. (Russia)
Publication Date:
Research Org.:
Florida International Univ., Miami, FL (United States); Univ. of Hawaii, Honolulu, HI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Russian Ministry of Science and Higher Education
OSTI Identifier:
1603228
Alternate Identifier(s):
OSTI ID: 1568934
Grant/Contract Number:  
FG02-04ER15570; FG02-03ER15411
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 21; Journal Issue: 40; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

He, Chao, Zhao, Long, Thomas, Aaron M., Galimova, Galiya R., Mebel, Alexander M., and Kaiser, Ralf I. A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A'). United States: N. p., 2019. Web. https://doi.org/10.1039/c9cp04073k.
He, Chao, Zhao, Long, Thomas, Aaron M., Galimova, Galiya R., Mebel, Alexander M., & Kaiser, Ralf I. A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A'). United States. https://doi.org/10.1039/c9cp04073k
He, Chao, Zhao, Long, Thomas, Aaron M., Galimova, Galiya R., Mebel, Alexander M., and Kaiser, Ralf I. Thu . "A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A')". United States. https://doi.org/10.1039/c9cp04073k. https://www.osti.gov/servlets/purl/1603228.
@article{osti_1603228,
title = {A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A')},
author = {He, Chao and Zhao, Long and Thomas, Aaron M. and Galimova, Galiya R. and Mebel, Alexander M. and Kaiser, Ralf I.},
abstractNote = {The crossed molecular beam reactions of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and ethylene-d4 (D2CCD2; X1A1g) were performed at collision energies of 31 kJ mol₋1 under single collision conditions. Combining our laboratory data with ab initio electronic structure and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations, we reveal in this work that the reaction is initiated by the barrierless addition of the 1-propynyl radical to the π-electron density of the unsaturated hydrocarbon of ethylene leading to a doublet C5H7 intermediate(s) with a life time(s) longer than the rotation period(s). The reaction eventually produces 1-penten-3-yne (p1) plus a hydrogen atom with an overall reaction exoergicity of 111 ± 16 kJ mol₋1. About 35% of p1 originates from the initial collision complex followed by C–H bond rupture via a tight exit transition state located 22 kJ mol₋1 above the separated products. The collision complex (i1) can also undergo a [1,2] hydrogen atom shift to the CH3CHCCCH3 intermediate (i2) prior to a hydrogen atom release; RRKM calculations suggest that this pathway contributes to about 65% of p1. In higher density environments such as in combustion flames and circumstellar envelopes of carbon stars close to the central star, 1-penten-3-yne (p1) may eventually form the cyclopentadiene (c-C5H6) isomer via hydrogen atom assisted isomerization followed by hydrogen abstraction to the cyclopentadienyl radical (c-C5H5) as an important pathway to key precursors to polycyclic aromatic hydrocarbons (PAHs) and to carbonaceous nanoparticles.},
doi = {10.1039/c9cp04073k},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 40,
volume = 21,
place = {United States},
year = {2019},
month = {9}
}

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A combined crossed molecular beams and ab initio investigation on the formation of vinylsulfidoboron (C 2 H 3 11 B 32 S)
journal, January 2014

  • Yang, Tao; Dangi, Beni B.; Parker, Dorian S. N.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 33
  • DOI: 10.1039/C4CP01651C