Theoretical study of the thermal decomposition of 3,4-dichlorobutene. An energetic and mechanism outlook

PAOLO GIOVANNI ZUCCHINI CUEVAS; CABALLERO, NORMA; MARIA EUGENIA TUCCERI

México DF

Conferencia; LatinXchem 2022 Conference; 2022

Academia Mexicana de Química Orgánica, Royal Society of Chemistry

Numerous halogenated alkenes are emitted to the atmosphere, and some of them are treated thermally in blast furnace chimneys. In order to provide data for atmospheric models and combustion, a theoretical study of the thermal decomposition of 3,4-dichlorobutene is presented. Possible reaction channels were investigated and the relevant points of the potential energy surface were characterized employing different levels of theory. Enthalpies of formation for the involved species were estimated.