Abstract
Based on the constructed CCSD(T)/cc-pVTZ//M06-2X/aug-cc-pVTZ potential energy surface, the detailed kinetics of the desflurane (CF3CHFOCHF2) + Cl/OH reactions was investigated using canonical transition state theory (TST) with corrections of the hindered internal rotation and tunneling treatments. The suggested rate constants, namely kCl (T) = 8.76 × 10−21 × T3.2 × exp(−1961 K/T) and kOH (T) = 1.19 × 10−23 × T3.7 × exp(−481 K/T) (cm3∙molecule−1∙s−1) in the temperature range of 200–2000 K, are in good agreement with experimental data. Moreover, the subsequent unimolecular reactions of the desflurane radicals were also investigated under the atmospheric conditions.
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