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  • Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
    Publication
    • M. A. Abdel-Rahman
    • M. F. Shibl
    • A. Shiroudi
    • M. A. M. Mahmoud

    - Green Chemistry Letters and Reviews - Year 2023

    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...

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