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Volume 1, Issue 1
Polyaromatic Hydrocarbon Oxyradical Stability

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

DOI: 10.4208/jams.011310.012010a

J. At. Mol. Sci., 1 (2010), pp. 48-53.

Published online: 2010-01

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  • 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.

  • Keywords

graphene edge, polyaromatic hydrocarbons, oxidation, aromaticity.

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COPYRIGHT: © Global Science Press

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@Article{JAMS-1-48, author = {}, title = {Polyaromatic Hydrocarbon Oxyradical Stability}, journal = {Journal of Atomic and Molecular Sciences}, year = {2010}, volume = {1}, number = {1}, pages = {48--53}, 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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.011310.012010a}, url = {http://global-sci.org/intro/article_detail/jams/8064.html} }
TY - JOUR T1 - Polyaromatic Hydrocarbon Oxyradical Stability 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 -

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.

Dmitry Yu. Zubarev, Neil Robertson, Dominik Domin, Jarrod McClean, Jin-Hua Wang, William A. Lester, Jr., Russell Whitesides, Xiao-Qing You & Michael Frenklach. (2019). Polyaromatic Hydrocarbon Oxyradical Stability. Journal of Atomic and Molecular Sciences. 1 (1). 48-53. doi:10.4208/jams.011310.012010a
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