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Mechanism and kinetic properties for the OH-initiated atmospheric oxidation degradation of 9,10-Dichlorophenanthrene

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

The Science of the total environment, 2015-02, Vol.505, p.787-794 [Periódico revisado por pares]

Netherlands: Elsevier B.V

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  • Título:
    Mechanism and kinetic properties for the OH-initiated atmospheric oxidation degradation of 9,10-Dichlorophenanthrene
  • Autor: Dang, Juan ; Shi, Xiangli ; Zhang, Qingzhu ; Hu, Jingtian ; Wang, Wenxing
  • Assuntos: 9,10-Dichlorophenanthrene ; Air Pollutants - chemistry ; Atmosphere - chemistry ; Atmospherics ; Degradation ; Degradation products ; Hydroxyl Radical - chemistry ; Kinetics ; Mathematical analysis ; Models, Chemical ; OH radicals ; Oxidation ; Oxidation mechanism ; Polycyclic Aromatic Hydrocarbons - chemistry ; Quantum chemistry ; Radicals ; Rate constants ; Toxicity
  • É parte de: The Science of the total environment, 2015-02, Vol.505, p.787-794
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: Chlorinated polycyclic aromatic hydrocarbons (ClPAHs) have become a serious environmental concern due to their widespread occurrence and dioxin-like toxicities. In this work, the mechanism of the OH-initiated atmospheric oxidation degradation of 9,10-dichlorophenanthrene (9,10-Cl2Phe) was investigated by using high-accuracy quantum chemistry calculations. The rate constants of the crucial elementary reactions were determined by the Rice–Ramsperger–Kassel–Marcus (RRKM) theory. The theoretical results were compared with the available experimental data. The main oxidation products are a group of ring-retaining and ring-opening compounds including chlorophenanthrols, 9,10-dichlorophenanthrene-3,4-dione, dialdehydes, chlorophenanthrenequinones, nitro-9,10-Cl2Phe and epoxides et al. The overall rate constant of the OH addition reaction is 2.35×10−12cm3 molecule−1s−1 at 298K and 1atm. The atmospheric lifetime of 9,10-Cl2Phe determined by OH radicals is about 5.05days. This study provides a comprehensive investigation of the OH-initiated oxidation degradation of 9,10-Cl2Phe and should contribute to clarifying its atmospheric fate. •We studied a comprehensive mechanism of OH-initiated degradation of 9,10-Cl2Phe.•The atmospheric lifetime of 9,10-Cl2Phe determined by OH radical is about 5.05 d.•The rate constants of the crucial elementary steps were evaluated.•Water plays an important role in the formation of nitro-9,10-Cl2Phe.
  • Editor: Netherlands: Elsevier B.V
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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