Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CH=CHF

摘要

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?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?CHF are 9.66 x 10(-13) (4.02 x 10(-13)) cm(3) molecule(-1) s(-1) and 12.3 (29.7) days, respectively, which demonstrates that Z(E)-CF3CH?CHF is atmospherically persistent.