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Theoretical study on the reaction of (Z)-CF3CH[DOUBLE BOND]CHCF3 with OH radicals

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Abstract

The mechanism on the OH-initiated atmospheric oxidation reaction of (Z)-CF3CH[DOUBLE BOND]CHCF3 with and without O2/NO has been investigated theoretically. The electronic structure information of the potential energy surface was obtained at the M06-2X/aug-cc-pVDZ level, and the single-point energies were refined by MCG3/3 method. The calculations show that the (Z)-CF3CH[DOUBLE BOND]CHCF3 + OH reaction occurs via addition-elimination mechanism, leading to products CF3 and CF3CH[DOUBLE BOND]CH(OH), rather than H-abstraction mechanism at low temperature. Under atmospheric condition, the OH-addition intermediate is likely to react rapidly with O2/NO, and the likely products are CF3C(O)H, CF2(O), CF3CH(OH)CH(O), FNO, and HO2, as is proposed by experiment. © 2013 Wiley Periodicals, Inc.

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