三态氧O(3P)原子与丁二烯反应的量子研究

Q3 Biochemistry, Genetics and Molecular Biology

Turkish Computational and Theoretical Chemistry Pub Date : 2023-05-15 DOI:10.33435/tcandtc.1144794

Boulanouar Messaoudi, M. Cheriet, Rayenne Djemil, D. Khatmi̇

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引用次数: 0

摘要

本文从理论上探讨了三态氧原子O(3P)与1,3-丁二烯反应在CBS-QB3水平上的势能面。为了更好地了解反应机制，已经确定了可能的不同途径。因此，三态氧O(3P)氧化1,3-丁二烯的第一反应途径为主要产物为CH3-CO-CH=CH2。所得结果与实验结果一致。利用过渡态理论(TST)计算了297 ~ 798k温度范围内的速率常数。结果表明，在温度范围内，双键上的亲电o加成途径占主导地位。活化能符合所提出的加成机理。

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

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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来源期刊

Turkish Computational and Theoretical Chemistry Biochemistry, Genetics and Molecular Biology-Biochemistry, Genetics and Molecular Biology (miscellaneous)

CiteScore

2.40

自引率

0.00%

发文量