Cleavage of an aromatic ring and radical migration
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Updated: Sep 6, 2025

Free Radicals in Chemical Biology: from Chemical Behavior to Biomarker Development
Published on: April 15, 2013
Alexander M Mebel1, Michael Frenklach2
1Department of Chemistry and Biochemistry, Florida International University, Miami, Florida, 33199, USA. mebela@fiu.edu.
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.
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