Physical Chemistry Chemical Physics vol:4 issue:11 pages:2019-2027
The rate coefficient and product distribution of the reaction of phenyl radicals with propyne has been studied by transition state theory and RRKM master equation analyses over an extended temperature and pressure range, using data from our earlier quantum chemical characterization of the potential energy surface. At very low pressures and low temperatures (<500 K), indene + H was found to be the principal products, while for combustion systems yields of 30% PhCHCCH2 + H, 30% PhCCH+ CH3, 15% PhCCCH3 + H and 20% benzene + 2-propynyl ( propargyl) are expected. These results indicate that the title reaction might contribute to the formation of (polycyclic) unsaturated hydrocarbons with an aromatic ring in a wide variety of reaction conditions, and could therefore play a role in the formation of PAHs in reaction conditions ranging from the low-temperature, low-pressure regime found in the Interstellar Medium, to the high-temperature conditions found in combustion systems. Extensive supporting information is available.