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

Abstract

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.