Conventional and microwave prompted synthesis of aryl(alkyl)azole oximes, 1H-NMR spectroscopic determination of E/Z isomer ratio and HOMO-LUMO analysis

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dc.authoridTÜRKMENOĞLU, BURÇİN/0000-0002-5770-0847
dc.authoridUSLU, HARUN/0000-0001-8827-8557
dc.authoridBozbey Merde, İrem/0000-0002-9290-938X
dc.authoridKarakurt, Arzu/0000-0003-2209-0871
dc.authoridOzdemir, Zenyep/0000-0003-4559-2305
dc.authoridLevent, Serkan/0000-0003-3692-163X
dc.authorwosidTÜRKMENOĞLU, BURÇİN/ABG-4951-2020
dc.authorwosidUSLU, HARUN/P-3681-2019
dc.authorwosidBozbey Merde, İrem/HCI-8239-2022
dc.authorwosidKarakurt, Arzu/ABH-9340-2020
dc.authorwosidOzdemir, Zenyep/AAJ-6384-2020
dc.contributor.authorBozbey, Irem
dc.contributor.authorUslu, Harun
dc.contributor.authorTurkmenoglu, Burcin
dc.contributor.authorOzdemir, Zeynep
dc.contributor.authorKarakurt, Arzu
dc.contributor.authorLevent, Serkan
dc.date.accessioned2024-08-04T20:50:54Z
dc.date.available2024-08-04T20:50:54Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn this study, 12 oxime derivatives were synthesized by using with conventional method and microwave irradiation method. It was aimed to compare the effectiveness of the conventional method and microwave method. Their yields were determined for both methods, and the yields increased when the microwave method was used. The compounds which have oxime show geometric isomerism because they have carbon-nitrogen double bonds. Therefore, we have also aimed to evaluate their E/Z isomer ratios in this study. While the synthesized pyrazole derivative compounds were mostly obtained in Z isomer in both synthesis methods, it was observed that some of the title compounds were almost completely obtained as E isomers when the conventional synthesis method was used in the synthesized imidazole derivative compounds. The structures of synthesized compounds were confirmed by IR, H-1-NMR, C-13-NMR and HRMS spectra. Additionally, in this study, the HOMO-LUMO energies and thermodynamic properties of the E/Z isomers of 12 oxime derivatives were performed using the 6-31 * G basis set and the Density Functional Theory (DFT) calculation using the B3LYP method three different environments (water, ethanol, vacuum). In addition, geometric parameters such as chemical hardness (eta), chemical potential (mu), electrophilicity index (omega), chemical softness (sigma) were calculated depending on the calculated HOMO-LUMO energies. (C) 2021 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2021.132077
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85120981604en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.132077
dc.identifier.urihttps://hdl.handle.net/11616/100359
dc.identifier.volume1251en_US
dc.identifier.wosWOS:000744643000002en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAzole derivativesen_US
dc.subjectOximeen_US
dc.subjectMicrowaveen_US
dc.subjectE/Z isomersen_US
dc.subjectDFTen_US
dc.titleConventional and microwave prompted synthesis of aryl(alkyl)azole oximes, 1H-NMR spectroscopic determination of E/Z isomer ratio and HOMO-LUMO analysisen_US
dc.typeArticleen_US

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