Atmospheric chemistry of CF3CHFCF2OCH2CF2CF3: Kinetics and mechanism on the (OH)-O-0.7 center dot-initiated degradation and subsequent reactions in the presence of O-2 and NO

Atmospheric degradation mechanisms of CF3CHFCF2OCH2CF2CF3 initiated by (OH)-O-center dot radical were researched by DFT calculations. Two H-abstraction channels from the -CHF- and -CH2- groups were found and the latter was dominated pathway because of its lower barrier. The calculated CVT/SCT rate c...

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Veröffentlicht in:Chemical physics letters 2021-06, Vol.773, Article 138556
Hauptverfasser: Bai, Feng-Yang, Chen, Mei-Yan, Deng, Ming-Shuai, Huang, Xiao-Liang, Ma, Chi-Cheng, Yu, Zhou, Yang, Yong-Sheng, Ni, Shuang, Pan, Xiu-Mei, Zhao, Zhen
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Sprache:eng
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Zusammenfassung:Atmospheric degradation mechanisms of CF3CHFCF2OCH2CF2CF3 initiated by (OH)-O-center dot radical were researched by DFT calculations. Two H-abstraction channels from the -CHF- and -CH2- groups were found and the latter was dominated pathway because of its lower barrier. The calculated CVT/SCT rate constants agree well with measured values (253-328 K). The results of subsequent reactions show that CF3CHFCF2OC(ONO2)HCF2CF3, CF3CHFCF2OC(OOH)HCF2CF3, CF3CF2COOCF2CHFCF3, and CF3CHFCF2OCHO are the possible products in the presence of NO, O-2, and HO2 center dot. The GWP(100) of CF3CHFCF2OCH2CF2CF3 was estimated to be 365.68, showing that its contribution to greenhouse effect cannot be overlooked.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2021.138556