On the formation of ethynylbiphenyl (C14D5H5; C6D5C6H4CCH) isomers in the reaction of D5-phenyl radicals (C6D5; X2A1) with phenylacetylene (C6H5C2H; X1A1) under single collision conditions
Abstract
Reaction dynamics of the D5-phenyl radical with phenylacetylene were explored in crossed molecular beams at a collision energy of 120.7 kJ mol-1 supported by ab initio calculations. The reaction displays indirect, complex forming scattering dynamics, and adduct formation, with D5-phenyl attacking the phenyl ring of phenylacetylene at the ortho, meta and para positions over small entrance barriers. The adduct (C6D5C8H6) undergoes hydrogen emission through tight exit transition states of 34–47 kJ mol-1 above the separated products. The phenyl addition–hydrogen elimination mechanism produces various ethynylbiphenyls exoergically by 25–38 kJ mol-1. No phenanthrene was formed under these experimental conditions.
- Authors:
-
- Univ. of Hawaii at Manoa, Honolulu, HI (United States)
- Florida International Univ., Miami, FL (United States)
- Publication Date:
- Research Org.:
- Univ. of Hawaii, Honolulu, HI (United States); Florida International Univ. (FIU), Miami, FL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1602777
- Grant/Contract Number:
- FG02-03ER15411; FG02-04ER15570
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 595-596; Journal Issue: C; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Parker, Dorian S. N., Yang, Tao, Kaiser, Ralf I., Landera, Alexander, and Mebel, Alexander M. On the formation of ethynylbiphenyl (C14D5H5; C6D5C6H4CCH) isomers in the reaction of D5-phenyl radicals (C6D5; X2A1) with phenylacetylene (C6H5C2H; X1A1) under single collision conditions. United States: N. p., 2014.
Web. doi:10.1016/j.cplett.2014.02.013.
Parker, Dorian S. N., Yang, Tao, Kaiser, Ralf I., Landera, Alexander, & Mebel, Alexander M. On the formation of ethynylbiphenyl (C14D5H5; C6D5C6H4CCH) isomers in the reaction of D5-phenyl radicals (C6D5; X2A1) with phenylacetylene (C6H5C2H; X1A1) under single collision conditions. United States. https://doi.org/10.1016/j.cplett.2014.02.013
Parker, Dorian S. N., Yang, Tao, Kaiser, Ralf I., Landera, Alexander, and Mebel, Alexander M. Fri .
"On the formation of ethynylbiphenyl (C14D5H5; C6D5C6H4CCH) isomers in the reaction of D5-phenyl radicals (C6D5; X2A1) with phenylacetylene (C6H5C2H; X1A1) under single collision conditions". United States. https://doi.org/10.1016/j.cplett.2014.02.013. https://www.osti.gov/servlets/purl/1602777.
@article{osti_1602777,
title = {On the formation of ethynylbiphenyl (C14D5H5; C6D5C6H4CCH) isomers in the reaction of D5-phenyl radicals (C6D5; X2A1) with phenylacetylene (C6H5C2H; X1A1) under single collision conditions},
author = {Parker, Dorian S. N. and Yang, Tao and Kaiser, Ralf I. and Landera, Alexander and Mebel, Alexander M.},
abstractNote = {Reaction dynamics of the D5-phenyl radical with phenylacetylene were explored in crossed molecular beams at a collision energy of 120.7 kJ mol-1 supported by ab initio calculations. The reaction displays indirect, complex forming scattering dynamics, and adduct formation, with D5-phenyl attacking the phenyl ring of phenylacetylene at the ortho, meta and para positions over small entrance barriers. The adduct (C6D5C8H6) undergoes hydrogen emission through tight exit transition states of 34–47 kJ mol-1 above the separated products. The phenyl addition–hydrogen elimination mechanism produces various ethynylbiphenyls exoergically by 25–38 kJ mol-1. No phenanthrene was formed under these experimental conditions.},
doi = {10.1016/j.cplett.2014.02.013},
journal = {Chemical Physics Letters},
number = C,
volume = 595-596,
place = {United States},
year = {Fri Feb 14 00:00:00 EST 2014},
month = {Fri Feb 14 00:00:00 EST 2014}
}
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Works referencing / citing this record:
On the formation and the isomer specific detection of methylacetylene (CH 3 CCH), propene (CH 3 CHCH 2 ), cyclopropane (c-C 3 H 6 ), vinylacetylene (CH 2 CHCCH), and 1,3-butadiene (CH 2 CHCHCH 2 ) from interstellar methane ice analogues
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