Iron(III) complex with N2O2-thiosemicarbazidato and azide ligands. Synthesis mechanism, experimental and theoretical studies

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dc.authoridSAHIN, ZARIFE SIBEL/0000-0003-2745-7871
dc.authoridKaya, Busra/0000-0003-2706-172X
dc.authoridSahin, Onur/0000-0003-3765-3235
dc.contributor.authorKaya, Busra
dc.contributor.authorUlkuseven, Bahri
dc.contributor.authorSahin, Onur
dc.contributor.authorSahin, Zarife Sibel
dc.date.accessioned2025-03-23T19:39:35Z
dc.date.available2025-03-23T19:39:35Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
dc.description.abstractReaction of acetylacetone-S-methyl-thiosemicarbazone and 4-methoxy-salicylaldehyde in presence of Fe(ClO4)(3) and NaN3 resulted in a mixed ligand complex, [Fe(L)N-3], where L is N2O2-chelating thiosemicarbazidato ligand formed by template condensation. The first iron complex of the thiosemicarbazidato structure bearing a nitrogen ligand instead of chlorine in the 5th coordination site of iron(III) was characterized by using elemental analysis and spectroscopic methods. Crystallographic analysis clearly revealed the square pyramidal environment of iron(III) center. To support and compare the experimental data, the molecular geometries, vibrational frequencies, NMR chemical shifts, molecular electrostatic potential surface and HOMO-LUMO energies were performed by using DFT-B3LYP method. Formation of the iron(III) complex was explicated by identification the reaction intermediates using experimental and theoretical methods. (C) 2019 Elsevier B.V. All rights reserved.
dc.description.sponsorshipScientific Research Projects Coordination Unit of Istanbul University [22167]
dc.description.sponsorshipThis work was supported by the Scientific Research Projects Coordination Unit of Istanbul University (Project Number: 22167). The authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8 QUEST diffractometer.
dc.identifier.doi10.1016/j.molstruc.2019.04.079
dc.identifier.endpage344
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85065468902
dc.identifier.scopusqualityQ1
dc.identifier.startpage337
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2019.04.079
dc.identifier.urihttps://hdl.handle.net/11486/6372
dc.identifier.volume1191
dc.identifier.wosWOS:000468178400039
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectIron(III)
dc.subjectThiosemicarbazone
dc.subjectAzide
dc.subjectStructural analysis
dc.subjectXRD DFT
dc.titleIron(III) complex with N2O2-thiosemicarbazidato and azide ligands. Synthesis mechanism, experimental and theoretical studies
dc.typeArticle

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