TY - JOUR
T1 - Polyaromatic Hydrocarbon Oxyradical Stability
AU - Dmitry Yu. Zubarev, Neil Robertson, Dominik Domin, Jarrod McClean, Jin-Hua Wang, William A. Lester, Jr., Russell Whitesides, Xiao-Qing You & Michael Frenklach
JO - Journal of Atomic and Molecular Sciences
VL - 1
SP - 48
EP - 53
PY - 2010
DA - 2010/01
SN - 1
DO - http://doi.org/10.4208/jams.011310.012010a
UR - https://global-sci.org/intro/article_detail/jams/8064.html
KW - graphene edge, polyaromatic hydrocarbons, oxidation, aromaticity.
AB - <p style="text-align: justify;">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.</p>