Synthesis, characterization, and Hirshfeld surface analysis of coordination compounds composed of two different aminopyridines, isothiocyanate ligand molecules, and two different transition metal atoms

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dc.contributor.authorSahin, Zarife Sibel
dc.contributor.authorKartal, Zeki
dc.date.accessioned2025-03-23T19:25:35Z
dc.date.available2025-03-23T19:25:35Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractIn this article, we describe the successful synthesis of three coordination compounds formed by the ligands 3-aminopyridine, 4-aminopyridine, and isothiocyanate ion with copper atoms and 4-aminopyridine and isothiocyanate ion with cadmium atoms, and their structural characterizations. The crystal structures of the compounds were determined by single crystal X-ray diffraction. According to that technique, the open formulae of these compounds are [Cu(3-aminopyridine)2(NCS)2] (1), [Cu(4-aminopyridine)3(NCS)2] (2), and [Cd(4-aminopyridine)2(NCS)Cl] (3). In addition, the suitability of the structures of the compounds was characterized by elemental analysis, thermal analysis, and Fourier transform infrared spectroscopy. The single crystal X-ray diffraction analyses of these coordination compounds showed that the first of these coordination compounds had a 1D crystal structure and the other two had a 3D crystal structure. N-H center dot center dot center dot S, N-H center dot center dot center dot N, N-H center dot center dot center dot Cl, N-H center dot center dot center dot pi, and C-H center dot center dot center dot pi bonds and their combinations were effective in the formation of the crystal structures of the said coordination compounds. The metal atoms [Cu(II), Cu(II), and Cd(II)] in these coordination compounds were surrounded by various ligand molecules in a square planar, square pyramidal, and octahedral arrangement, respectively. In order to investigate some chemical and structural properties of these coordination compounds, theoretical calculations were performed with the software package Gaussian 03. The highest occupied molecular orbital (HOMO), lowest occupied molecular orbital (LUMO), and natural bond orbital (NBO) values of the coordination compounds were used in these calculations. When the energy gap value between the HOMO and LUMO states of the compounds was examined, it was predicted that compound 3 may have lower kinetic stability, higher chemical activity, and lower semiconductor properties than all the other compounds. According to the Hirshfeld surface analysis of the compounds, C center dot center dot center dot H, S center dot center dot center dot H, H center dot center dot center dot H, and N center dot center dot center dot H interactions are generally seen in the crystal structures of all compounds. In addition, Cd center dot center dot center dot Cl, Cd center dot center dot center dot S, H center dot center dot center dot Cl, and Cl center dot center dot center dot Cl interactions also occur in compound 3 .
dc.description.sponsorshipKuetahya Dumlupimath;nar University, Turkiye [Department of Physics and Chemistry; Advanced Technologies Center (Idot;LTEM) ] [2017/25]
dc.description.sponsorshipThe authors wish to thank in particular Kuetahya Dumlup & imath;nar University, Turkiye, for the technical [Department of Physics and Chemistry; Advanced Technologies Center (& Idot;LTEM) ] and financial support with the project number 2017/25.
dc.identifier.doi10.55730/1300-0527.3697
dc.identifier.issn1300-0527
dc.identifier.issue5
dc.identifier.pmid39512740
dc.identifier.scopus2-s2.0-85207882612
dc.identifier.scopusqualityQ3
dc.identifier.trdizinid1280302
dc.identifier.urihttps://doi.org/10.55730/1300-0527.3697
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1280302
dc.identifier.urihttps://hdl.handle.net/11486/4508
dc.identifier.volume48
dc.identifier.wosWOS:001343510000007
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakTR-Dizin
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherTubitak Scientific & Technological Research Council Turkey
dc.relation.ispartofTurkish Journal of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subject3-Aminopyridine (3AP)
dc.subjectsingle crystal X-ray diffraction analysis
dc.subject4-aminopyridine (4AP)
dc.subjectFourier transform infrared spectroscopy
dc.subjectdensity functional theory
dc.subjectHirshfeld surfaces
dc.titleSynthesis, characterization, and Hirshfeld surface analysis of coordination compounds composed of two different aminopyridines, isothiocyanate ligand molecules, and two different transition metal atoms
dc.typeArticle

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