Kinetic and mechanistic study of the atmospheric degradation of C3F7OCHFCF2SCH2CH2OH with OH radical

[Display omitted] •The degradation mechanism and kinetic properties of C3F7OCHFCF2SCH2CH2OH initiated by OH were investigated.•Subsequent transformation of C3F7OCHFCF2SCH2CH2OH was explored in the presence of HO2, O2, and NO.•The atmospheric lifetime and GWP value of C3F7OCHFCF2SCH2CH2OH constrained...

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Veröffentlicht in:Chemical physics letters 2023-07, Vol.823, p.140516, Article 140516
Hauptverfasser: Liu, Xiang-Huan, Meng, Ting-Ting, Ni, Shuang, Zhao, Zhen, Bai, Feng-Yang
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Sprache:eng
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Zusammenfassung:[Display omitted] •The degradation mechanism and kinetic properties of C3F7OCHFCF2SCH2CH2OH initiated by OH were investigated.•Subsequent transformation of C3F7OCHFCF2SCH2CH2OH was explored in the presence of HO2, O2, and NO.•The atmospheric lifetime and GWP value of C3F7OCHFCF2SCH2CH2OH constrained by OH were estimated. Atmospheric degradation mechanism and kinetics of C3F7OCHFCF2SCH2CH2OH mediated by OH radicals were studied by DFT theory. There are four H-abstraction channels, and C3F7OCHFCF2SCH2CHOH radical is the main product. At 298 K, the CVT/SCT rate constant for C3F7OCHFCF2SCH2CH2OH + OH reaction was 4.87 × 10−12 cm3 molecule−1 s−1, which agrees well with the experimental value. The calculated lifetimes of C3F7OCHFCF2SCH2CH2OH were about 2–8 days. The ensuing reactions with O2, NO and HO2 were explored and the end-products were identified.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2023.140516