Volume 238, 2022

Cleavage of an aromatic ring and radical migration

Abstract

The present study undertakes a theoretical evaluation of thermal decomposition of aromatic-ring radicals. Potential energy surfaces and associated reaction rate coefficients were calculated for 1- and 2-naphthalenyl, acetanaphthylenyl, and pyrenyl radicals. Kinetic Monte-Carlo simulations were performed to examine the rates of ring cleavage in two sooting laminar premixed flames of ethylene. The simulations showed that the thermal aromatic-ring cleavage is comparable in rate to oxyradical decomposition in a heavier-sooting flame. The simulation also revealed, unexpectedly, fast internal ring radical migration, comparable in frequency to reaction events of aromatic growth.

Graphical abstract: Cleavage of an aromatic ring and radical migration

Associated articles

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Article information

Article type
Paper
Submitted
19 جنؤری 2022
Accepted
22 فرؤری 2022
First published
22 فرؤری 2022

Faraday Discuss., 2022,238, 512-528

Author version available

Cleavage of an aromatic ring and radical migration

Alexander M. Mebel and M. Frenklach, Faraday Discuss., 2022, 238, 512 DOI: 10.1039/D2FD00012A

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