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Mechanistic and kinetic studies on the OH-initiated atmospheric oxidation of fluoranthene

Dang, Juan ; Shi, Xiangli ; Zhang, Qingzhu ; Hu, Jingtian ; Chen, Jianmin ; Wang, Wenxing

The Science of the total environment, 2014-08, Vol.490, p.639-646 [Periódico revisado por pares]

Kidlington: Elsevier B.V

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Título:
Mechanistic and kinetic studies on the OH-initiated atmospheric oxidation of fluoranthene
Autor: Dang, Juan ; Shi, Xiangli ; Zhang, Qingzhu ; Hu, Jingtian ; Chen, Jianmin ; Wang, Wenxing
Assuntos: Air Pollutants - chemistry ; Atmosphere - chemistry ; Chemical composition and interactions. Ionic interactions and processes ; Earth, ocean, space ; Exact sciences and technology ; External geophysics ; Fluoranthene ; Fluorenes - chemistry ; Kinetics ; Meteorology ; Models, Chemical ; OH radicals ; Oxidation mechanism ; Oxidation products ; Oxidation-Reduction ; Rate constants
É parte de: The Science of the total environment, 2014-08, Vol.490, p.639-646
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
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Descrição: The atmospheric oxidation of polycyclic aromatic hydrocarbons (PAHs) can generate toxic derivatives which contribute to the carcinogenic potential of particulate organic matter. In this work, the mechanism of the OH-initiated atmospheric oxidation of fluoranthene (Flu) was investigated by using high-accuracy molecular orbital calculations. All of the possible oxidation pathways were discussed, and the theoretical results were compared with the available experimental observation. The rate constants of the crucial elementary reactions were evaluated by the Rice–Ramsperger–Kassel–Marcus (RRKM) theory. The main oxidation products are a range of ring-retaining and ring-opening chemicals containing fluoranthols, fluoranthones, fluoranthenequinones, nitro-fluoranthenes, dialdehydes and epoxides. The overall rate constant of the OH addition reaction is 1.72×10−11cm3molecule−1s−1 at 298K and 1atm. The atmospheric lifetime of Flu determined by OH radicals is about 0.69days. This work provides a comprehensive investigation of the OH-initiated oxidation of Flu and should help to clarify its atmospheric conversion. •We studied a comprehensive mechanism of OH-initiated oxidation of fluoranthene.•We reported the formation pathways of fluoranthone, fluoranthenequinone and epoxide.•The rate constants of the crucial elementary steps were evaluated.
Editor: Kidlington: Elsevier B.V
Idioma: Inglês

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Mechanistic and kinetic studies on the OH-initiated atmospheric oxidation of fluoranthene

Dang, Juan ; Shi, Xiangli ; Zhang, Qingzhu ; Hu, Jingtian ; Chen, Jianmin ; Wang, Wenxing

Kidlington: Elsevier B.V

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