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Article Dans Une Revue Turkish Computational and Theoretical Chemistry Année : 2023

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

Boulanouar Messaoudi
Mouna Cheriet
Rayenne Djemil

Résumé

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.
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hal-04436390 , version 1 (06-02-2024)

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Boulanouar Messaoudi, Mouna Cheriet, Rayenne Djemil, Djameleddine Khatmi̇. Quantum investigation of the reaction between triplet oxygen O(3P) atom and butadiene. Turkish Computational and Theoretical Chemistry, 2023, 7 (2), pp.1-11. ⟨10.33435/tcandtc.1144794⟩. ⟨hal-04436390⟩
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