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Prediction of (•)OH-Initiated and (•)NO(3)-Initiated Transformation Products of Polycyclic Aromatic Hydrocarbons by Electronic Structure Approaches
[Image: see text] 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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9330183/ https://www.ncbi.nlm.nih.gov/pubmed/35910152 http://dx.doi.org/10.1021/acsomega.1c06447 |