New mixed-ligand iron(III) complexes containing thiocarbohydrazones: Preparation, characterization, and chemical reactivity analysis through theoretical calculations

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dc.authoridKAYA, Yeliz/0000-0001-5606-8088
dc.authoridErcag, Ayse/0000-0003-0578-5698
dc.authoridKatin, Konstantin/0000-0003-0225-5712
dc.contributor.authorKaya, Yeliz
dc.contributor.authorErcag, Ayse
dc.contributor.authorKaya, Savas
dc.contributor.authorKatin, Konstantin P.
dc.contributor.authorAtilla, Devrim
dc.date.accessioned2024-10-26T18:09:53Z
dc.date.available2024-10-26T18:09:53Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractFive new mixed ligand Fe(III) complexes, namely, [FeL1(acac)] (L1Fe), [FeL2(acac)] (L2Fe), [FeL3(acac)] (L3Fe), [FeL4(acac)] (L4Fe), and [FeL5(acac)] (L5Fe), were synthesized from the reaction of iron(III) acetylacetonate with [ONS] donor dibasic tridentate symmetrical bisthiocarbohydrazone ligands. Synthesized mixed ligand Fe(III) complexes were characterized with infrared spectra, UV-Vis spectra, mass spectra, elemental analysis, magnetic susceptibility measurements, and thermogravimetric analysis. The molar conductance measurement in DMF solution confirmed that the complexes are nonelectrolytic. TGA analysis results showed that the thermal stability of the ligands and complexes was high. Antioxidant capacity and free radical scavenging activity of the mixed ligand Fe(III) complexes were investigated using CUPRAC and the DPPH radical scavenging method. Mixed ligand Fe(III) complexes showed higher antioxidant activity than ligands and reference compound. Popular conceptual density functional parameters like hardness, electrophilicity, dipole moment, and chemical potential for new ligands and their Fe(III) complexes were calculated and discussed. Chemical reactivity and stabilities of the studied chemical systems were analyzed with the help of well-known electronic structure principles like maximum hardness principle (MHP), hard and soft acid-base (HSAB) principle, minimum polarizability principle, and minimum electrophilicity principle. L1Fe, which has the highest chemical hardness value, is the most stable complex according to MHP.
dc.description.sponsorshipScientific Research Projects Coordination Unit of Istanbul University [17830]
dc.description.sponsorshipScientific Research Projects Coordination Unit of Istanbul University -Cerrahpasa, Grant/Award Number: 17830
dc.identifier.doi10.1002/aoc.6762
dc.identifier.issn0268-2605
dc.identifier.issn1099-0739
dc.identifier.issue7
dc.identifier.scopus2-s2.0-85131207592
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1002/aoc.6762
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30326
dc.identifier.volume36
dc.identifier.wosWOS:000805661300001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley
dc.relation.ispartofApplied Organometallic Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectantioxidant
dc.subjectbenzophenone thiocarbohydrazone
dc.subjectdensity functional theory
dc.subjectFe(III) complexes
dc.subjectthermogravimetry
dc.titleNew mixed-ligand iron(III) complexes containing thiocarbohydrazones: Preparation, characterization, and chemical reactivity analysis through theoretical calculations
dc.typeArticle

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