The abiotic reaction products of polycyclic aromatic
hydrocarbons
(PAHs) with hydroxyl radicals (
•
OH) and nitrate
radicals (
•
NO
3
) are nitro-, oxygen-,
and hydroxyl-containing PAHs (NPAHs, OPAHs, and OHPAHs). Four methods
of the highest occupied molecular orbital (HOMO), Fukui function (FF),
dual descriptor (DD), and population of π electrons (PP-π)
are selected to predict the chemical reactivity of PAHs attacked by
•
OH and
•
NO
3
in this study.
The predicted
•
OH-initiated and
•
NO
3
-initiated transformation products are compared with
the main PAH transformation products (PAH-TPs) observed in the laboratory.
The results indicate that PP-π and DD approaches fail to predict
the transformation products of fused PAHs containing five-membered
rings. By predicting the PAH-TPs of 13–14 out of the 15 parent
PAHs accurately, HOMO and FF methods were shown to be suitable for
predicting the transformation products formed from the abiotic reactions
of fused PAHs with
•
OH and
•
NO
3
.
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