The reactions of phenylacetylenes with O(3P) in the gas phase

Formation and consumption of single-ring aromatic hydrocarbons and their precursors in premixed acetylene, ethylene and benzene flamesElectronic supplementary information (ESI) available: Thermodynamic and kinetic property data. See http://www.rsc.org/suppdata/cp/b1/b110089k/

“…Also, multiple-substituted phenylacetylene, e.g., 1,2-, 1,3-or 1,4-diethynylbenzene, might be formed. Oxidation of phenylacetylene by O radicals to give phenylcarbene (C 6 H 5 CH), suggested by Eichholtz et al 108 (reaction (740)y), and subsequent reactions leading to benzyl (reaction (741)y) and benzene (reactions (743) and (744)y) are included in the present model. Thermodynamic properties of triplet phenylcarbene were determined using the CBS-RAD ab initio computational procedure.…”