Quantum investigation of the reaction between triplet oxygen O(3P) atom and butadiene

Authors : Boulanouar MESSAOUDI, Mouna CHERIET, Rayenne DJEMIL, Djameleddine KHATMİ

Pages : 1-11

View : 63 | Download : 122

Publication Date : 2023-05-15

Article Type : Research Paper

Abstract :We have explored the potential energy surface of the triplet oxygen atom Oinsert ignore into journalissuearticles values(3P); reaction with 1,3-butadiene at CBS-QB3 levels of theory. Possible different pathways have been determined to better understand the reaction mechanism. Thus, the first pathway of the oxidation of 1,3-butadiene by the triplet oxygen Oinsert ignore into journalissuearticles values(3P); is show that the major product is CH3-CO-CH=CH2. The results agree with those obtained experimentally in relative to the reaction enthalpies. The transition state theory insert ignore into journalissuearticles values(TST); was employed to compute rate constants over the temperature range 297-798K. The obtained results have shown that the electrophilic O-addition pathways on the double bond are dominant up in the temperature range. The activation energy is in line with the proposed addition mechanism.
Keywords : Atmospheric reactions, Triplet oxygen atoms O 3P, CBS QB3 method, Potential energy surface, 1, 3 butadiene