- Turkish Computational and Theoretical Chemistry
- Vol: 7 Issue: 2
- Quantum investigation of the reaction between triplet oxygen O(3P) atom and butadiene
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 : 48 | Download : 114
Publication Date : 2023-05-15
Article Type : Research Article
Abstract :We have explored the potential energy surface of the triplet oxygen atom O(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 O(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 (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