<i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicals
<p dir="ltr">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, a...
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2023
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| _version_ | 1864513527917576192 |
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| author | Mohamed A. Abdel-Rahman (5450786) |
| author2 | Mohamed F. Shibl (1975762) Abolfazl Shiroudi (1783840) Mohamed A. M. Mahmoud (12421996) |
| author2_role | author author author |
| author_facet | Mohamed A. Abdel-Rahman (5450786) Mohamed F. Shibl (1975762) Abolfazl Shiroudi (1783840) Mohamed A. M. Mahmoud (12421996) |
| author_role | author |
| dc.creator.none.fl_str_mv | Mohamed A. Abdel-Rahman (5450786) Mohamed F. Shibl (1975762) Abolfazl Shiroudi (1783840) Mohamed A. M. Mahmoud (12421996) |
| dc.date.none.fl_str_mv | 2023-07-15T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1080/17518253.2023.2233539 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/_i_Ab_initio_i__chemical_kinetics_of_Isopropyl_acetate_oxidation_with_OH_radicals/25187621 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Physical chemistry Theoretical and computational chemistry Isopropyl acetate oxidation thermochemistry chemical kinetics |
| dc.title.none.fl_str_mv | <i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicals |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">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 <i>iso</i> C − H (C<sub>2</sub> atom) bond is the most kinetically preferable route up to 1000 K, while at higher temperatures, H-atom abstraction from the out-of-plane CH<sub>3</sub> group (C<sub>3</sub> atom) became the most dominant route with high competition with that of the in-plane CH<sub>3</sub> group (C<sub>4</sub> atom).</p><h2>Other Information</h2><p dir="ltr">Published in: Green Chemistry Letters and Reviews<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1080/17518253.2023.2233539" target="_blank">https://dx.doi.org/10.1080/17518253.2023.2233539</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_a8bd1dc68715ee11437fc44bc1c20173 |
| identifier_str_mv | 10.1080/17518253.2023.2233539 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/25187621 |
| publishDate | 2023 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | <i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicalsMohamed A. Abdel-Rahman (5450786)Mohamed F. Shibl (1975762)Abolfazl Shiroudi (1783840)Mohamed A. M. Mahmoud (12421996)Chemical sciencesPhysical chemistryTheoretical and computational chemistryIsopropyl acetateoxidationthermochemistrychemical kinetics<p dir="ltr">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 <i>iso</i> C − H (C<sub>2</sub> atom) bond is the most kinetically preferable route up to 1000 K, while at higher temperatures, H-atom abstraction from the out-of-plane CH<sub>3</sub> group (C<sub>3</sub> atom) became the most dominant route with high competition with that of the in-plane CH<sub>3</sub> group (C<sub>4</sub> atom).</p><h2>Other Information</h2><p dir="ltr">Published in: Green Chemistry Letters and Reviews<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1080/17518253.2023.2233539" target="_blank">https://dx.doi.org/10.1080/17518253.2023.2233539</a></p>2023-07-15T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1080/17518253.2023.2233539https://figshare.com/articles/journal_contribution/_i_Ab_initio_i__chemical_kinetics_of_Isopropyl_acetate_oxidation_with_OH_radicals/25187621CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/251876212023-07-15T03:00:00Z |
| spellingShingle | <i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicals Mohamed A. Abdel-Rahman (5450786) Chemical sciences Physical chemistry Theoretical and computational chemistry Isopropyl acetate oxidation thermochemistry chemical kinetics |
| status_str | publishedVersion |
| title | <i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicals |
| title_full | <i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicals |
| title_fullStr | <i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicals |
| title_full_unstemmed | <i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicals |
| title_short | <i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicals |
| title_sort | <i>Ab initio</i> chemical kinetics of Isopropyl acetate oxidation with OH radicals |
| topic | Chemical sciences Physical chemistry Theoretical and computational chemistry Isopropyl acetate oxidation thermochemistry chemical kinetics |