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Abstrakt
Global reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient calculations were obtained directly by connecting the separated reactants with different transition states. The results indicate that the reaction of IPA with OH radicals occurs in the ground state rather than the excited state, and the rate constants obtained directly and from the effective approach are the same, which confirmed the accuracy of the estimated pre-reactive complexes and the reaction mechanism. Rate constants and branching ratios show that hydrogen atom abstraction from the iso C − H (C2 atom) bond is the most kinetically preferable route up to 1000 K, while at higher temperatures, H-atom abstraction from the out-of-plane CH3 group (C3 atom) became the most dominant route with high competition with that of the in-plane CH3 group (C4 atom).
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Autorzy (4)
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Mohamed A. Abdel-Rahman
- Chemistry Department, Faculty of Science, Suez University, Suez, Egypt
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Mohamed F. Shibl
- Center for Sustainable Development, College of Arts and Sciences, Qatar University, Doha, Qatar
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Mohamed A. M. Mahmoud
- Basic Sciences Department, Tanta Higher Institute of Engineering and Technology, Tanta, Egypt
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Pełna treść
- Wersja publikacji
- Accepted albo Published Version
- DOI:
- Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1080/17518253.2023.2233539
- Licencja
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otwiera się w nowej karcie
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Informacje szczegółowe
- Kategoria:
- Publikacja w czasopiśmie
- Typ:
- artykuły w czasopismach
- Opublikowano w:
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Green Chemistry Letters and Reviews
nr 16,
strony 1 - 15,
ISSN: 1751-8253 - Język:
- angielski
- Rok wydania:
- 2023
- Opis bibliograficzny:
- Abdel-Rahman M. A., Shibl M. F., Shiroudi A., Mahmoud M. A. M.: Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals// Green Chemistry Letters and Reviews -Vol. 16,iss. 1 (2023), s.1-15
- DOI:
- Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1080/17518253.2023.2233539
- Źródła finansowania:
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- The publication of this article was funded by the Qatar National Library.
- Weryfikacja:
- Politechnika Gdańska
wyświetlono 46 razy
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