A Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH 3 CC)–Acetylene (HCCH) System and the Formation of Methyldiacetylene (CH 3 CCCCH)
Abstract
We investigated the 1-propynyl (CH3CC; X2A1) plus acetylene/acetylene-d2 (HCCH/DCCD; X1Σg+) under single-collision conditions using the crossed molecular beams method. The reaction was found to produce C5H4 plus atomic hydrogen (H) via an indirect reaction mechanism with a reaction energy of -123 ± 18 kJ mol–1. Using the DCCD isotopologue, we confirmed that the hydrogen atom is lost from the acetylene reactant. Our computational analysis suggests the reaction proceeds by the barrierless addition of the 1-propynyl radical to acetylene, resulting in C5H5 intermediate(s) that dissociate preferentially to methyldiacetylene (CH3CCCCH; X1A1) via hydrogen atom emission with a computed reaction energy of -123 ± 4 kJ mol–1. The barrierless nature of this reaction scheme suggests the 1-propynyl radical may be a key intermediate in hydrocarbon chain growth in cold molecular clouds like TMC-1, where methyl-substituted (poly)acetylenes are known to exist.
- Authors:
-
[2];
[1]
- Univ. of Hawaii at Manoa, Honolulu, HI (United States)
- 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)
- OSTI Identifier:
- 1603088
- Grant/Contract Number:
- FG02-03ER15411
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Volume: 122; Journal Issue: 33; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Thomas, Aaron M., Zhao, Long, He, Chao, Mebel, Alexander M., and Kaiser, Ralf I. A Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH 3 CC)–Acetylene (HCCH) System and the Formation of Methyldiacetylene (CH 3 CCCCH). United States: N. p., 2018.
Web. doi:10.1021/acs.jpca.8b05530.
Thomas, Aaron M., Zhao, Long, He, Chao, Mebel, Alexander M., & Kaiser, Ralf I. A Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH 3 CC)–Acetylene (HCCH) System and the Formation of Methyldiacetylene (CH 3 CCCCH). United States. https://doi.org/10.1021/acs.jpca.8b05530
Thomas, Aaron M., Zhao, Long, He, Chao, Mebel, Alexander M., and Kaiser, Ralf I. Mon .
"A Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH 3 CC)–Acetylene (HCCH) System and the Formation of Methyldiacetylene (CH 3 CCCCH)". United States. https://doi.org/10.1021/acs.jpca.8b05530. https://www.osti.gov/servlets/purl/1603088.
@article{osti_1603088,
title = {A Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH 3 CC)–Acetylene (HCCH) System and the Formation of Methyldiacetylene (CH 3 CCCCH)},
author = {Thomas, Aaron M. and Zhao, Long and He, Chao and Mebel, Alexander M. and Kaiser, Ralf I.},
abstractNote = {We investigated the 1-propynyl (CH3CC; X2A1) plus acetylene/acetylene-d2 (HCCH/DCCD; X1Σg+) under single-collision conditions using the crossed molecular beams method. The reaction was found to produce C5H4 plus atomic hydrogen (H) via an indirect reaction mechanism with a reaction energy of -123 ± 18 kJ mol–1. Using the DCCD isotopologue, we confirmed that the hydrogen atom is lost from the acetylene reactant. Our computational analysis suggests the reaction proceeds by the barrierless addition of the 1-propynyl radical to acetylene, resulting in C5H5 intermediate(s) that dissociate preferentially to methyldiacetylene (CH3CCCCH; X1A1) via hydrogen atom emission with a computed reaction energy of -123 ± 4 kJ mol–1. The barrierless nature of this reaction scheme suggests the 1-propynyl radical may be a key intermediate in hydrocarbon chain growth in cold molecular clouds like TMC-1, where methyl-substituted (poly)acetylenes are known to exist.},
doi = {10.1021/acs.jpca.8b05530},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 33,
volume = 122,
place = {United States},
year = {Mon Jul 23 00:00:00 EDT 2018},
month = {Mon Jul 23 00:00:00 EDT 2018}
}
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