Theoretical investigation on the mechanisms and kinetics of the reactions of hydroperoxy radical with dimethyl sulphide and ethyl methyl sulphide

Abstract

An exhaustive and theoretical analysis for the CH₃SCH₃ + HOO^• and CH₃CH₂SCH₃ + HOO^• reactions has been examined using quantum chemistry theory. The potential energy surface was obtained by the CCSD(T)/CBS//M06-2X/cc-pVTZ level of theory. The overall rate coefficients have been calculated and the energetics and reaction enthalpies are also calculated. The calculated kinetics demonstrate that the hydrogen abstraction channels from the -CH₃ group in CH₃SCH₃ and the -CH₂ group in CH₃CH₂SCH₃ are major channels in the low temperature region (less than 1000 K). However, the CH₃-transfer channels forming CH₃OOH become competitive reaction channels with the increase in temperature.

GRAPHICAL ABSTRACT

KEYWORDS:

• Dimethyl sulphide
• ethyl methyl sulphide
• HOO^•
• rate coefficient

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The financial support is form the National Natural Science Foundation of China [grant number 52176122].