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- W4284884279 abstract "An exhaustive and theoretical analysis of the CH3SCH3 + O(3P) and CH3CH2SCH3 + O(3P) 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, CH3S-transfer and CH3-transfer channels. The CH3S-transfer channels forming CH3SO in the title reactions are predominant in the low temperature region (less than 1000 K). Additionally, the CH3CH2SCH3 + O(3P) → CH3SCH2• + OH• reaction is kinetically more favourable than the CH3SCH3 + O(3P) → CH3SO + CH3• reaction. The hydrogen abstraction channels become important competitive channels as the temperature increases. Meanwhile, the CH3CH2SCH3 + O(3P) reaction is more favourable than the CH3SCH3 + O(3P) reaction." @default.
- W4284884279 created "2022-07-09" @default.
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- W4284884279 date "2022-07-03" @default.
- W4284884279 modified "2023-09-27" @default.
- W4284884279 title "Theoretical investigation for the reactions of triplet oxygen atom with dimethyl sulphide, ethyl methyl sulphide: mechanism and kinetics properties" @default.
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- W4284884279 doi "https://doi.org/10.1080/00268976.2022.2098196" @default.
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