Reactions of chemically activated C9H9 species II: The reaction of phenyl radicals with allene and cyclopropene, and of benzyl radicals with acetyleneElectronic supplementary information (ESI) available: Full [C9H9] reaction scheme. Additional quantum chemical calculations not reported yet in earlier publications. Full product distribution and over-all rate coefficient listings, both uncorrected and effective data, for all reaction conditions examined. For the

Abstract

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.