Indene formation under single-collision conditions from the reaction of phenyl radicals with allene and methylacetylene--a crossed molecular beam and ab initio study.

doi:10.1002/asia.201100535

Paper

Indene formation under single-collision conditions from the reaction of phenyl radicals with allene and methylacetylene--a crossed molecular beam and ab initio study.

Published Nov 4, 2011 · D. Parker, Fangtong Zhang, R. Kaiser

Chemistry, an Asian journal

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46

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Abstract

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 C(3)H(4) 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.

Study Snapshot

Phenyl radicals react with methylacetylene and allene to form indene under single-collision conditions, providing a new pathway for understanding polycyclic aromatic hydrocarbon formation in incomplete fossil fuel combustion.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

Indene formation under single-collision conditions from the reaction of phenyl radicals with allene and methylacetylene--a crossed molecular beam and ab initio study.

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