A novel Schiff base ligand and its metal complexes: Synthesis, characterization, theoretical calculations, catalase-like and catecholase-like enzymatic activities

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dc.contributor.authorCeti, Zeynep
dc.contributor.authorDede, Bulent
dc.date.accessioned2024-06-12T11:13:55Z
dc.date.available2024-06-12T11:13:55Z
dc.date.issued2023
dc.departmentTrakya Üniversitesien_US
dc.description.abstractIn this study, a new Schiff base (H2L), which has not been recorded in the literature, and its metal complexes with general formula [ML].(H2O) [M: Cu(II) and Mn(II)] were synthesized and their structures were elucidated. Techniques such as 1H- and 13C-NMR, FT-IR, UV-vis, TG-DTG, molar conductivity, magnetic susceptibility, ICP-OES, and elemental analysis were used to characterize the structures of the Schiff base and metal complexes. According to the analysis's findings, the complexes' metal:ligand ratio was 1:1. Additionally, the 6-311G(d,p) and LANL2DZ basis sets of the DFT/B3LYP method were used to calculate the optimized molecular geometries of the H2L and its metal complexes, respectively. Additionally, the synthesized compounds' molecular electrostatic potential (MEP) diagrams, frontier molecular orbitals (HOMO-LUMO), chemical shift values for the 1H- and 13C-NMR, vibrational frequencies, and wavelengths of electronic transitions were all determined. Experimentally obtained results were verified with theoretical data that matched well. [CuL].(H2O) and [MnL].(H2O) were examined for their catalase-like and catecholase-like enzymatic activities using volumetric and spectrophotometric techniques, respectively. For this objective, the catalytic activities of the synthesized molecules in the disproporsion reaction of H2O2 in the presence of 1-methylimidazole and the oxidation reaction of 3,5-di-tert-butylcatechol to 3,5-di-tert-butylquinone in aerobic medium were investigated. According to the enzyme-like studies, [MnL].(H2O) was more catalytically active than [CuL].(H2O) in both of the mentioned reactions.(c) 2023 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipS?leyman Demirel University Scientific Research Projects Coordination Unit [3151 -YL -12]en_US
dc.description.sponsorshipWe would like to thank S?leyman Demirel University Scientific Research Projects Coordination Unit for supporting the work with the project number 3151 -YL -12.en_US
dc.identifier.doi10.1016/j.molliq.2023.121636
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-85151276910en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2023.121636
dc.identifier.urihttps://hdl.handle.net/20.500.14551/23731
dc.identifier.volume380en_US
dc.identifier.wosWOS:000971604000001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal Of Molecular Liquidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSchiff Baseen_US
dc.subjectMononuclear Complexen_US
dc.subjectDFT Calculationsen_US
dc.subjectCatalase-Like Activityen_US
dc.subjectCatecholase-Like Activityen_US
dc.subjectEffective Core Potentialsen_US
dc.subjectSpectroscopic Characterizationen_US
dc.subjectMolecular Calculationsen_US
dc.subjectCopper(Ii) Complexesen_US
dc.subjectChemistryen_US
dc.subjectOxidationen_US
dc.subjectCu(Ii)en_US
dc.subjectModelsen_US
dc.subjectMimicsen_US
dc.titleA novel Schiff base ligand and its metal complexes: Synthesis, characterization, theoretical calculations, catalase-like and catecholase-like enzymatic activitiesen_US
dc.typeArticleen_US

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