Prediction of •OH-Initiated and •NO3-Initiated Transformation Products of Polycyclic Aromatic Hydrocarbons by Electronic Structure Approaches
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DOI: 10.1021/acsomega.1c06447
Abstract: The abiotic reaction products of polycyclic aromatic hydrocarbons (PAHs) with hydroxyl radicals (•OH) and nitrate radicals (•NO3) are nitro-, oxygen-, and hydroxyl-containing PAHs (NPAHs, OPAHs, and OHPAHs). Four methods of the highest occupied molecular orbital… read more here.
Keywords: aromatic hydrocarbons; transformation products; initiated no3; polycyclic aromatic ... See more keywords