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Issue 3, 2019
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Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CH[double bond, length as m-dash]CHF

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Abstract

Understanding the atmospheric fate of hydrofluoroolefins (HFOs) is of great significance to assess their potential risk to the environment. As an important type of HFO, the comprehensive transformation mechanism and kinetics of Z(E)-CF3CH[double bond, length as m-dash]CHF initiated by OH radicals were investigated by performing quantum chemical calculations at the CCSD(T)/aug-cc-pVTZ//MP2/cc-pVDZ level. The results show that the OH-addition pathways are the most favorable for the title reaction. The rate constants are obtained by transition state theory with Wigner tunneling correction (TST/W). The calculated total rate constants are in good agreement with the experimental data. At 298 K, the computed rate constant and lifetime of Z(E)-CF3CH[double bond, length as m-dash]CHF are 9.66 × 10−13 (4.02 × 10−13) cm3 molecule−1 s−1 and 12.3 (29.7) days, respectively, which demonstrates that Z(E)-CF3CH[double bond, length as m-dash]CHF is atmospherically persistent.

Graphical abstract: Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CH [[double bond, length as m-dash]] CHF

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Publication details

The article was received on 26 Oct 2018, accepted on 10 Dec 2018 and first published on 12 Dec 2018


Article type: Paper
DOI: 10.1039/C8CP06647G
Phys. Chem. Chem. Phys., 2019,21, 1367-1374

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    Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CH[double bond, length as m-dash]CHF

    C. Xu, C. Wang, B. Li, L. Hu and F. L. Gu, Phys. Chem. Chem. Phys., 2019, 21, 1367
    DOI: 10.1039/C8CP06647G

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