Radical–Radical Reactions in Molecular Weight Growth: The Phenyl + Propargyl Reaction

Selby, Talitha M.; Goulay, Fabien; Soorkia, Satchin; Ray, Amelia; Jasper, Ahren W.; Klippenstein, Stephen J.; Morozov, Alexander N.; Mebel, Alexander M.; Savee, John D.; Taatjes, Craig A.; Osborn, David L.

doi:10.1021/acs.jpca.2c08121

Radical–Radical Reactions in Molecular Weight Growth: The Phenyl + Propargyl Reaction

Journal Article · Fri Mar 10 23:00:00 EST 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.2c08121· OSTI ID:2371714

Selby, Talitha M. ^[1]; ^[2]; Soorkia, Satchin ^[3]; Ray, Amelia ^[4]; ^[5]; ^[5]; Morozov, Alexander N. ^[6]; ^[6]; ^[7]; ^[8]; ^[9]

University of Wisconsin-Milwaukee, West Bend, WI (United States); Florida International University
West Virginia University, Morgantown, WV (United States)
Université Paris-Saclay, Orsay (France)
University of Wisconsin-Parkside, Kenosha, WI (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Florida International University (FIU), Miami, FL (United States)
KLA Corporation, Milpitas, CA (United States)
Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
Sandia National Laboratories (SNL-CA), Livermore, CA (United States); University of California, Davis, CA (United States)

The mechanism for hydrocarbon ring growth in sooting environments is still the subject of considerable debate. The reaction of phenyl radical (C₆H₅) with propargyl radical (H₂CCCH) provides an important prototype for radical–radical ring-growth pathways. We studied this reaction experimentally over the temperature range of 300–1000 K and pressure range of 4–10 Torr using time-resolved multiplexed photoionization mass spectrometry. We detect both the C₉H₈ and C₉H₇ + H product channels and report experimental isomer-resolved product branching fractions for the C₉H₈ product. We compare these experiments to theoretical kinetics predictions from a recently published study augmented by new calculations. Here, these ab initio transition state theory-based master equation calculations employ high-quality potential energy surfaces, conventional transition state theory for the tight transition states, and direct CASPT2-based variable reaction coordinate transition state theory (VRC-TST) for the barrierless channels. At 300 K only the direct adducts from radical–radical addition are observed, with good agreement between experimental and theoretical branching fractions, supporting the VRC-TST calculations of the barrierless entrance channel. As the temperature is increased to 1000 K we observe two additional isomers, including indene, a two-ring polycyclic aromatic hydrocarbon, and a small amount of bimolecular products C₉H₇ + H. Our calculated branching fractions for the phenyl + propargyl reaction predict significantly less indene than observed experimentally. We present further calculations and experimental evidence that the most likely cause of this discrepancy is the contribution of H atom reactions, both H + indenyl (C₉H₇) recombination to indene and H-assisted isomerization that converts less stable C₉H₈ isomers into indene. Especially at low pressures typical of laboratory investigations, H-atom-assisted isomerization needs to be considered. Regardless, the experimental observation of indene demonstrates that the title reaction leads, either directly or indirectly, to the formation of the second ring in polycyclic aromatic hydrocarbons.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); National Aeronautics and Space Administration (NASA)

Grant/Contract Number:: FG02-04ER15570; AC02-06CH11357

OSTI ID:: 2371714

Alternate ID(s):: OSTI ID: 2375494

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 11 Vol. 127; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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