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HERO ID
3035808
Reference Type
Journal Article
Title
Mechanism and thermal rate constant for the gas-phase ozonolysis of acenaphthylene in the atmosphere
Author(s)
Dang, J; Shi, X; Zhang, Q; Hu, J; Wang, W
Year
2015
Is Peer Reviewed?
1
Journal
Science of the Total Environment
ISSN:
0048-9697
EISSN:
1879-1026
Volume
514
Issue
1
Page Numbers
344-350
Language
English
PMID
25679814
DOI
10.1016/j.scitotenv.2014.12.009
Web of Science Id
WOS:000352039500037
URL
https://www.proquest.com/scholarly-journals/mechanism-thermal-rate-constant-gas-phase/docview/1836657885/se-2?accountid=171501
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Abstract
Due to its prevalent presence, it is critical to clarify the atmospheric fate of acenaphthylene (Ary). In this paper, the reaction mechanism of the gas-phase ozonolysis of Ary was investigated by using quantum chemistry methods. Possible reaction pathways were discussed, and the theoretical results were compared with the available experimental data. The rate constants of the crucial elementary reactions were determined by the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The main products include secondary ozonide, naphthalene-1,8-dicarbaldehyde, 1,8-naphthalic anhydride, oxaacenaphthylene-2-one, 1-naphthaldehyde, 2-hydroxy-1-naphthaldehyde, and α-hydroxyhydroperoxide. The reaction of the unsaturated cyclo-pentafused ring with O₃ is the dominant pathway. The overall rate constant of the O₃ addition reaction is 5.31×10(-16)cm(3)molecule(-1)s(-1) at 298 K and 1 atm. The atmospheric lifetime of Ary determined by O₃ is about 0.75 h. This work provides a comprehensive investigation of the ozonolysis of Ary and should help to understand its atmospheric fate.
Keywords
Acenaphthylene; O-3; Reaction mechanism; Oxidation products; Rate constants
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Naphthalene
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ISA-Ozone (2020 Final Project Page)
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Naphthalene (2021 Evidence mapping publication)
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