Calculations of rate coefficients for the chemically activated reactions of acetylene with vinylic and aromatic radicals
Technical Report
·
OSTI ID:118084
Semiempirical quantum mechanical AM1 calculations were performed for the chemically activated reactions of acetylene with vinyl, 1-buten-3-yn- 1-yl, 1, 3-butadien-1-yl, phenyl, 1-ethynylphenyl, 2-naphthyl, and 4-phenanthryl radicals. The reaction rate coefficients were then calculated on the Rice-Ramsperger-Kassel-Marcus (RRKM) level of theory, using the AM1 molecular parameters corrected to reproduce available experimental data. The results obtained support the hypothesis that reactions of multiring aromatic species are in principle similar to those of benzene and phenyl. The calculated rate coefficients are tabulated for the conditions of interest to combustion modeling.
- Research Organization:
- Pennsylvania State Univ., State College, PA (United States)
- OSTI ID:
- 118084
- Report Number(s):
- AD-A--294509/5/XAB; CNN: Contract F49620-94-1-0226
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theoretical Study of the Reaction Mechanism and Kinetics of the Phenyl + Allyl and Related Benzyl + Vinyl Associations
The Reaction of o-Benzyne with Vinylacetylene: An Unexplored Way to Produce Naphthalene
Journal Article
·
Tue Feb 12 23:00:00 EST 2019
· Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
·
OSTI ID:1594780
The Reaction of o-Benzyne with Vinylacetylene: An Unexplored Way to Produce Naphthalene
Journal Article
·
Thu Nov 11 23:00:00 EST 2021
· ChemPhysChem
·
OSTI ID:1843968