Theoretical kinetic investigation of the multichannel mechanism of O(3P) atmospheric oxidation reaction of but-3-enal
Year 2024,
Volume: 8 Issue: 2, 38 - 47, 21.05.2024
Boulanouar Messaoudı
,
Mouna Cheriet
,
Rayanne Djemıl
,
Khatmi Djamel Eddine
Abstract
Several levels of theory such as Møller-Plesset MP2, G3, and CBS-QB3, have been used in order to investigate the complex and multichannel potential energy surface of the reaction of but-3-enal with the triplet oxygen atom. The results show that the O-addition channel is dominant. The different possible pathways of oxygen atom attack are thoroughly studied to better understand and explain the reaction mechanism. Regarding the oxidation of but-3-enal by triplet oxygen O(3P), it is shown that the major thermodynamic product is H3CC(O)CH2C(O)H (P3) being the most stable for the whole reaction. However, the most favored product kinetically is H2CC(OH)CH2C(O)H (P2). For the H-abstraction second possible pathway, the most favored product both kinetically and thermodynamically is found to be P8. The activation energy and calculated rate constants are consistent with the proposed addition mechanism.
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Year 2024,
Volume: 8 Issue: 2, 38 - 47, 21.05.2024
Boulanouar Messaoudı
,
Mouna Cheriet
,
Rayanne Djemıl
,
Khatmi Djamel Eddine
References
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- [19] C. Papagni, A. Janet, R. Atkinson, "Rate constants for the gas‐phase reactions of a series of C3- C6 aldehydes with OH and NO3 radicals," International Journal of Chemical Kinetics, 32 (2000) 79-84.
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- [29] G. A. Petersson, T. G. Tensfeldt, J. A. Montgomery Jr., "A complete basis set model chemistry. III. The complete basis set-quadratic configuration interaction family of methods," Journal of Chemical Physics, 94
(1991) 6091-6101.
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- [35] J. Dang, S. Tian, Q. Zhang, "Mechanism and kinetics studies of the atmospheric oxidation of p, p'-Dicofol by OH and NO3 radicals," Chemosphere, 219 (2019) 645-654.
- [36] G. Y. Adusei, A. Fontijn, "Kinetics of the reaction between oxygen (3P) atoms and 1, 3-butadiene between 280 and 1015 K," The Journal of Physical Chemistry, 97 (1993) 1406-1408.