The reaction of dimethyl sulfide with the Criegee intermediates CH2OO and (CH3) 2COO: Theoretical investigations
In this research, the reactions of two simple Criegee intermediates formaldehyde oxide and
acetone oxide with dimethyl sulfide is explored theoretically. The well-tested meta-GGA
density functional theory method M11-L is employed to locate the structures of stationary
points on the potential energy surface of the title reactions. Statistical rate theories such as
transition state theory (TST) and RRKM theory are employed to determine the dominant
products of the reactions. It is found that both reactions occur via relatively strong van der …
acetone oxide with dimethyl sulfide is explored theoretically. The well-tested meta-GGA
density functional theory method M11-L is employed to locate the structures of stationary
points on the potential energy surface of the title reactions. Statistical rate theories such as
transition state theory (TST) and RRKM theory are employed to determine the dominant
products of the reactions. It is found that both reactions occur via relatively strong van der …
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