Cleavage of an aromatic ring and radical migration

Mebel, Alexander M.; Frenklach, Michael

doi:10.1039/d2fd00012a

Title: Cleavage of an aromatic ring and radical migration

Journal Article · 22 February 2022 · Faraday Discussions

DOI: https://doi.org/10.1039/d2fd00012a · OSTI ID:2419002

^[1];

^[2]

Florida International Univ. (FIU), Miami, FL (United States); OSTI
University of California, Berkeley, CA (United States)

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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Research Organization:: Florida International Univ. (FIU), Miami, FL (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: FG02-04ER15570

OSTI ID:: 2419002

Journal Information:: Faraday Discussions, Journal Name: Faraday Discussions Journal Issue: 0 Vol. 238; ISSN 1359-6640; ISSN FDISE6

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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