Polyaromatic Hydrocarbon Oxyradical Stability
DOI:
https://doi.org/10.4208/jams.011310.012010aKeywords:
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.