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Degradation Mechanism of Benzo[a]pyrene Initiated by the OH Radical and (1)O(2): An Insight from Density Functional Theory Calculations
[Image: see text] The degradation mechanism of benzo[a]pyrene (BaP) initiated by (•)OH and (1)O(2) in aqueous solution is investigated by density functional theory calculations. The main degradation products are BaP-1,6-quinone, BaP-3,6-quinone, BaP-4,6-quinone, and BaP-6,12-quinone. (•)OH and HO(2)...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7557245/ https://www.ncbi.nlm.nih.gov/pubmed/33073081 http://dx.doi.org/10.1021/acsomega.0c01448 |