Reactive localized π-radicals on rim-based pentagonal rings: Properties and concentration in flames
2020
Abstract The impact of localized π-radicals on soot formation is explored by considering their electronic structure and computing their relative concentrations in flame conditions. Electronic structure calculations reveal that the presence of localized π-radicals on rim-based pentagonal rings is due to aromaticity. We further calculated a complete mechanism for the formation and elimination of the site from hydrogen additions and abstractions. A batch reactor with flame concentrations of H• and H2 was used to determine the time-dependent concentration of localized π-radicals. Low temperatures ( 10 − 6 − 10 − 7 ) in below
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