Kinetics of the Cyclopentadienyl plus Acetylene, Fulvenallene H, and 1-Ethynylcyclopentadiene plus H Reactions
Gabriel da Silva, John A Cole, Joseph W Bozzelli
JOURNAL OF PHYSICAL CHEMISTRY A | AMER CHEMICAL SOC | Published : 2010
Quantum chemical methods and statistical reaction rate theory are utilized to examine the kinetics and thermochemistry of three reactions occurring on the C(7)H(7) potential energy surface: cyclopentadienyl (C(5)H(5)) + acetylene (C(2)H(2)), fulvenallene + H, and 1-ethynylcyclopentadiene + H. These reactions are relevant to the formation of polyaromatic hydrocarbons (PAHs) and the combustion of alkylated aromatics. Reaction of the resonantly stabilized C(5)H(5) radical with C(2)H(2) 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...View full abstract
Awarded by Wright Patterson Air Force Base
The authors acknowledge partial support for this work from an ExxonMobil education Award and from an STTR contract to Reaction Engineering International and NJIT from Wright Patterson Air Force Base (contract number FA8650-06-C-2658).