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Five vs Six Membered-Ring PAH Products from Reaction of o- Methylphenyl Radical and two C3H4 Isomers

preprint
submitted on 05.05.2021, 00:31 and posted on 06.05.2021, 14:22 by Oisin Shiels, Matthew Prendergast, John Savee, David Osborn, C. A. Taatjes, Stephen Blanksby, Gabriel da Silva, Adam Trevitt

Using VUV synchrotron photoionization mass spectrometry, quantum chemistry and RRKM kinetic modeling, our paper identifies the products formed when a substituted aromatic free radical (ortho- methylphenyl) reacts with two C3H4 isomers found in flames – propyne and allene.

Both reactions form polycyclic aromatic hydrocarbons but profound structural differences result from the nature of the C3H4 isomer. The allene case favors the formation of six-six bicyclic rings (graphitic), while the formation of new five-six membered bicylics dominate for the propyne case. These conclusions are rigorously supported by experiments, calculations and kinetic modelling.

History

Email Address of Submitting Author

adamt@uow.edu.au

Institution

University of Wollongong

Country

Australia

ORCID For Submitting Author

0000-0003-2525-3162

Declaration of Conflict of Interest

no COI