Reaction of Benzene with Atomic Carbon: Pathways to Fulvenallene and the Fulvenallenyl Radical in Extraterrestrial Atmospheres and the Interstellar Medium
Gabriel da Silva
JOURNAL OF PHYSICAL CHEMISTRY A | AMER CHEMICAL SOC | Published : 2014
The reaction of benzene with ground-state atomic carbon, C((3)P), has been investigated using the G3X-K composite quantum chemical method. A suite of novel energetically favorable pathways that lead to previously unconsidered products are identified. Reaction is initiated by barrierless C atom cycloaddition to benzene on the triplet surface, producing a vibrationally excited [C7H6]* adduct that can dissociate to the cycloheptatrienyl radical (+ H) via a relatively loose transition state 4.4 kcal mol(-1) below the reactant energies. This study also identifies that this reaction adduct can isomerize to generate five-membered ring intermediates that can further dissociate to the global C7H5 min..View full abstract
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Awarded by Australian Research Council
This work was supported by the Australian Research Council discovery project (DP) and future fellowship (FT) schemes (grant numbers DP110103889, DP130100862, FT130101304).