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An exhaustive and theoretical analysis of the CH 3 SCH 3  + O( 3 P) and CH 3 CH 2 SCH 3  + O( 3 P) reactions has been examined using quantum chemistry theory. The potential energy surface was obtained by the CCSD(T)/CBS//M06-2X/cc-pVTZ theory. The overall rate coefficients have been analyzed and the energetics and reaction enthalpies were also calculated. Nine reaction channels have been identified, including hydrogen abstraction channels, CH 3 S-transfer and CH 3 -transfer channels. The CH 3 S-transfer channels forming CH 3 SO in the title reactions are predominant in the low temperature region (less than 1000 K). Additionally, the CH 3 CH 2 SCH 3  + O( 3 P) → CH 3 SCH 2 • + OH• reaction is kinetically more favourable than the CH 3 SCH 3  + O( 3 P) → CH 3 SO + CH 3 • reaction. The hydrogen abstraction channels become important competitive channels as the temperature increases. Meanwhile, the CH 3 CH 2 SCH 3  + O( 3 P) reaction is more favourable than the CH 3 SCH 3  + O( 3 P) reaction.

Theoretical investigation for the reactions of triplet oxygen atom with dimethyl sulphide, ethyl methyl sulphide: mechanism and kinetics properties