Computational study of the thermal decomposition and the thermochemistry of allyl ethers and allyl sulfides

Mechanistic study of the complex photooxidation of allyl methyl sulfide (AMS): reaction paths and products of addition under different atmospheric conditions

“…Although there are a few theoretical studies on AMS, they mostly aimed to understand gas phase thermal unimolecular decomposition. 18,19 To the best of our knowledge, there are no computational studies on gas-phase degradation initiated by atmospheric radicals. Therefore, in this work we explore in depth the energetics of the addition reaction mechanism involved in the gas phase degradation of AMS initiated by OH radicals using computational methods, to better understand and complement our previous experimental nding o allyl suldes.…”