Prediction of ^•OH-Initiated and ^•NO₃-Initiated Transformation Products of Polycyclic Aromatic Hydrocarbons by Electronic Structure Approaches.

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 (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 ^•NO₃ in this study. The predicted ^•OH-initiated and ^•NO₃-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 produc

SUBMITTER: Chen XM 

PROVIDER: S-EPMC9330183 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature