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

Autor:	MESSAOUDI, Boulanouar, CHERIET, Mouna, DJEMIL, Rayenne, KHATMİ, Djameleddine
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	Engineering Chemical Atmospheric reactions Triplet oxygen atoms O(3P) CBS-QB3 method Potential energy surface 3-butadiene Mühendislik Kimya
Zdroj:	Volume: 7, Issue: 2 1-11 Turkish Computational and Theoretical Chemistry
ISSN:	2587-1722 2602-3237
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=tubitakulakb::ac0d62c65c21827c076478111094aee8 https://dergipark.org.tr/tr/pub/tcandtc/issue/73446/1144794 Zobrazit plný text záznamu