Theoretical insights into the gas/heterogeneous phase reactions of hydroxyl radicals with chlorophenols: Mechanism, kinetic and toxicity assessment.

Chlorophenols / toxicity Half-Life Hydroxyl Radical Kinetics
Adsorption performance Atmospheric oxidation Chlorophenols HONO •OH radical

Journal

The Science of the total environment
ISSN: 1879-1026
Titre abrégé: Sci Total Environ
Pays: Netherlands
ID NLM: 0330500

Informations de publication

Date de publication:
10 Feb 2022
Historique:
received: 26 07 2021
revised: 16 09 2021
accepted: 10 10 2021
pubmed: 18 10 2021
medline: 24 12 2021
entrez: 17 10 2021
Statut: ppublish

Résumé

Emission of 2-chlorophenols (2-CPs) can cause serious air pollution and health problems. Here, the reaction kinetics and products of key radicals in 2-CPs photo-oxidation are explored in both gaseous and heterogeneous reactions. Quantum chemical calculations show that •OH-addition pathways are more preferable than H-abstraction pathways in gas phase, while that is opposite in heterogeneous phase. At 298 K, the overall rate coefficients of the title reactions in gas and heterogeneous phases are 3.48 × 10

Identifiants

DOI: 10.1016/j.scitotenv.2021.150974 PMID: 34656601
pubmed: 34656601
pii: S0048-9697(21)06052-6
doi: 10.1016/j.scitotenv.2021.150974
pii:
doi:

Substances chimiques

Chlorophenols 0
Hydroxyl Radical 3352-57-6

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

150974

Informations de copyright

Copyright © 2021 Elsevier B.V. All rights reserved.

Déclaration de conflit d'intérêts

Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Auteurs

Bo Tang (B)

State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin 150090, China; Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education of the People's Republic of China, School of Chemistry and Materials Science, Heilongjiang University, Harbin, 150090, China; School of Environment, Harbin Institute of Technology, Harbin 150090, China.

Jinlong Zou (J)

Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education of the People's Republic of China, School of Chemistry and Materials Science, Heilongjiang University, Harbin, 150090, China.

Xueyu Wang (X)

Key Laboratory of Colloid and Interface Chemistry, Shandong University, Jinan 250100, China.

Bo Li (B)

State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin 150090, China; School of Environment, Harbin Institute of Technology, Harbin 150090, China.

Donglei Fu (D)

State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin 150090, China; School of Environment, Harbin Institute of Technology, Harbin 150090, China.

Samit Thapa (S)

State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin 150090, China; School of Environment, Harbin Institute of Technology, Harbin 150090, China.

Xiazhong Sun (X)

State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin 150090, China; School of Environment, Harbin Institute of Technology, Harbin 150090, China.

Hong Qi (H)

State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin 150090, China; School of Environment, Harbin Institute of Technology, Harbin 150090, China; Key Laboratory of Polar Environment and Ecosystem, Heilongjiang Province, Harbin 150090, China. Electronic address: hongqi@hit.edu.cn.

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Classifications MeSH

questionsmedicales.fr › Composés chimiques organiques › Hydrocarbures › Hydrocarbures cycliques › Hydrocarbures aromatiques › Dérivés du benzène › Phénols › Chlorophénols › Theoretical insights into the...
questionsmedicales.fr › Phénomènes physiques › Temps › Période › Theoretical insights into the...
questionsmedicales.fr › Produits chimiques inorganiques › Radical hydroxyle › Theoretical insights into the...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Cinétique › Theoretical insights into the...