Journal
CHEMISTRY-AN ASIAN JOURNAL
Volume 6, Issue 11, Pages 3035-3047Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/asia.201100535
Keywords
combustion; gas-phase reactions; hydrocarbons; indene; molecular dynamics
Categories
Funding
- US Department of Energy, Basic Energy Sciences [DE-FG02-03ER15411, DE-FG02-04ER15570]
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Polycyclic aromatic hydrocarbons (PAHs) are regarded as key intermediates in the molecular growth process that forms soot from incomplete fossil fuel combustion. Although heavily researched, the reaction mechanisms for PAH formation have only been investigated through bulk experiments; therefore, current models remain conjectural. We report the first observation of a directed synthesis of a PAH under single-collision conditions. By using a crossed-molecular-beam apparatus, phenyl radicals react with C3H4 isomers, methylacetylene and allene, to form indene at collision energies of 45 kJ mol(-1). The reaction dynamics supported by theoretical calculations show that both isomers decay through the same collision complex, are indirect, have long lifetimes, and form indene in high yields. Through the use of deuterium-substituted reactants, we were able to identify the reaction pathway to indene.
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