Polyaromatic Hydrocarbon Oxyradical Stability

Authors

  • Dmitry Yu. Zubarev, Neil Robertson, Dominik Domin, Jarrod McClean, Jin-Hua Wang, William A. Lester, Jr., Russell Whitesides, Xiao-Qing You & Michael Frenklach

DOI:

https://doi.org/10.4208/jams.011310.012010a

Keywords:

graphene edge, polyaromatic hydrocarbons, oxidation, aromaticity.

Abstract

A simple connection is established between aromaticity and overall stability of five-ring linear polyaromatic hydrocarbon oxyradicals. A chemically intuitive model is developed that exhibits a linear trend between an inexpensive geometric measure of aromaticity and the energetic stability of a model graphene edge with oxygen at different positions. It is believed to be an important step in establishing reaction pathways of soot and graphene oxidation.

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Published

2018-08-15

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Issue

Vol. 1 No. 1 (2010)

Section

Articles

How to Cite

Polyaromatic Hydrocarbon Oxyradical Stability. (2018). Journal of Atomic and Molecular Sciences, 1(1), 48-53. https://doi.org/10.4208/jams.011310.012010a