Physical Chemistry Chemical Physics vol:5 issue:13 pages:2807-2817
The rate coefficient and product distributions of the reactions of phenyl radicals with allene and cyclopropene, and of the reaction with benzyl radicals with acetylene, have 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 [C9H9] potential energy surface. The reaction of phenyl radicals with C3H4 are found to form indene + H as principal product at low temperatures and pressures. At higher temperatures, formation of benzene + propargyl, and of phenyl-substituted acetylenes and allenes dominates. The reaction of benzyl radicals with acetylene produces indene + H as dominant product for temperatures up to 2500 K, making this reaction a potential source of indene in combustion systems. The potential role of phenyl + C3HX reactions in the formation and growth of PAHs is discussed. Extensive electronic supplementary information (ESI) is available.