Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving ¹O2 (¹Δg)

The results of simulation of oxidation reactions of ethylene derivatives with different substituents (F atoms, CH3O and CH3 groups) and butadiene molecule with participation of 1O2 (1Δg) have shown the possibility to realize different routes for the majority of the considered reactions. The largest product variety is obtained for butadiene and CH3 derivatives of ethylene. For butadiene, along with 1,2-cycloaddition reactions resulting in four-membered dioxetane (which is realized in all cases), the possibility to form six-membered cyclic epidioxides (1,4-addition) and diepoxide products with two three-membered rings (epoxidation) has been found. The formation of hydroperoxide forms along with 1,2-addition reactions is also possible for all CH3 derivatives of ethylene. Formation conditions and relative stability of the noted products have been analyzed for each case and certain features of the revealed reaction pathways with the transfer of two oxygen atoms have been discussed.