Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of Compounds Formed by 2-mercaptopyridine and 1,4-dioxane Ligands with Some Metal (II) Chlorides

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dc.contributor.authorKartal, Zeki
dc.contributor.authorSahin, Zarife Sibel
dc.date.accessioned2025-03-23T19:26:12Z
dc.date.available2025-03-23T19:26:12Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractIn this investigation, two novel coordination compounds in crystalline form were synthesized utilizing chemical substances including 2-mercaptopyridine (2MP), 1,4-dioxane (pD), nickel(II) chloride (NiCl2), and cadmium(II) chloride (CdCl2), followed by an exploration of their structural properties through various experimental techniques. In addition, molecular modelling studies were carried out with B3LYP/LanL2DZ level using Gaussian 03 program. HOMO and LUMO orbitals, NBO studies were obtained by computation. The results from both experimental and optimized structural data were consistent. In particular, the vibration frequencies obtained experimentally of these compounds and the vibration frequencies theoretically calculated with B3LYP/LanL2DZ are substantially compatible with each other.
dc.identifier.doi10.35378/gujs.1359705
dc.identifier.endpage2060
dc.identifier.issn2147-1762
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85211445744
dc.identifier.scopusqualityQ2
dc.identifier.startpage2036
dc.identifier.urihttps://doi.org/10.35378/gujs.1359705
dc.identifier.urihttps://hdl.handle.net/11486/4658
dc.identifier.volume37
dc.identifier.wosWOS:001416152400020
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherGazi Univ
dc.relation.ispartofGazi University Journal of Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectmolecular simulation
dc.subjectSC-XRD analysis
dc.subject2-mercaptopyridine
dc.subject2-pyridinethiolate
dc.subject1,4-dioxane
dc.titleSynthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of Compounds Formed by 2-mercaptopyridine and 1,4-dioxane Ligands with Some Metal (II) Chlorides
dc.typeArticle

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