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...

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Detalles Bibliográficos
Autores principales: Chen, Xue−Mei, Li, Hao-Ran, Feng, Xi−Lai, Wang, Hao-Tong, Sun, Xu-Hui
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

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