TY  - JOUR
T1  - Quantum investigation of the reaction between triplet oxygen O(3P) atom and butadiene
AU  - Messaoudı, Boulanouar
AU  - Cherıet, Mouna
AU  - Djemıl, Rayenne
AU  - Khatmi, Djameleddine
PY  - 2023
DA  - May
DO  - 10.33435/tcandtc.1144794
JF  - Turkish Computational and Theoretical Chemistry
JO  - Turkish Comp Theo Chem (TC&TC)
PB  - Koray SAYIN
WT  - DergiPark
SN  - 2587-1722
SP  - 1
EP  - 11
VL  - 7
IS  - 2
LA  - en
AB  - 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.
KW  - Atmospheric reactions
KW  - Triplet oxygen atoms O(3P)
KW  - CBS-QB3 method
KW  - Potential energy surface.
KW  - 1
KW  - 3-butadiene
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UR  - https://doi.org/10.33435/tcandtc.1144794
L1  - https://dergipark.org.tr/en/download/article-file/2542128
ER  -