Kinetics of the cyclopentadienyl Acetylene, fulvenallene H, and 1-Ethynylcyclopentadiene H reactions

Abstract

Quantum chemical methods and statistical reaction rate theory are utilized to examine the kinetics and thermochemistry of three reactions occurring on the C7H7 potential energy surface: cyclopentadienyl (C5H5) + acetylene (C2H2), fulvenallene + H, and 1-ethynylcyclopentadiene + H. These reactions are relevant to the formation of polyaromatic hydrocarbons (PAHs) and the combustion of alkylated aromática. Reaction of the resonantly stabilized C5H 5 radical with C2H2 is an important PAH growth reaction; here we identify several new low-energy pathways connecting these reactants with fulvenallene + H, 1-ethynylcyclopentadiene + H, and the cycloheptatrienyl and benzyl radicals. The chemically act..