Structural and theoretical insights into the influence of thiocyanate ligands on divalent metal complexes with terpyridine derivatives

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dc.authorscopusidGhodrat Mahmoudi / 15765751200
dc.authorwosidGhodrat Mahmoudi / AAB-6892-2022
dc.contributor.authorBogdał, Weronika
dc.contributor.authorJurowska, Anna
dc.contributor.authorHodorowicz, Maciej
dc.contributor.authorSzklarzewicz, Janusz
dc.contributor.authorMahmoudi, Ghodrat
dc.contributor.authorDoustkhah, Esmail
dc.contributor.authorZangrando, Ennio
dc.contributor.authorFrontera, Antonio
dc.date.accessioned2025-04-18T09:24:53Z
dc.date.available2025-04-18T09:24:53Z
dc.date.issued2025
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümü
dc.description.abstractFour complexes with terpyridine derivative, thiocyanate anion, and selected d-electron metals were studied. The obtained complexes of the formulation [M(ftpy)(SCN)2(CH3OH)]•DMF (M = Mn (1), Co (2), Ni (3)) and [Cu(ftpy)(NCS)2]•H2O (4), where ftpy = 4′‐(furan-2-yl)-2,2′:6′,2′′‐terpyridine, were characterized using FTIR and UV–Vis spectroscopies, magnetic studies, elemental analysis, and single crystal X-ray crystallography. All compounds crystallize in a triclinic crystal system with space group P1¯ and 1–3 are isomorphous and isostructural. The effect of the modification of the terpyridine ligand and the presence of the thiocyanate ligand on the structure has been verified. Interesting dependence was found in the structure of compound 4, where the two thiocyanate ligands are differently coordinated, one via N and the other via S, and the formation of complex dimers connected through hydrogen bonds is observed. The π-stacking interactions and the resulting solid-state architectures of compounds 1–4 were inspected through a combination of DFT calculations, QTAIM, and NCIPlot analyses, and the stability of the complexes was studied by UV–Vis spectroscopy in various solvents. © 2024 The Author(s)
dc.identifier.citationBogdał, W., Jurowska, A., Hodorowicz, M., Szklarzewicz, J., Mahmoudi, G., Doustkhah, E., ... & Frontera, A. (2025). Structural and theoretical insights into the influence of thiocyanate ligands on divalent metal complexes with terpyridine derivatives. Journal of Molecular Structure, 1322, 140459.
dc.identifier.doi10.1016/j.molstruc.2024.140459
dc.identifier.issn00222860
dc.identifier.scopus2-s2.0-85207304981
dc.identifier.scopusqualityQ1
dc.identifier.urihttp://dx.doi.org/10.1016/j.molstruc.2024.140459
dc.identifier.urihttps://hdl.handle.net/20.500.12713/6785
dc.identifier.volume1322
dc.indekslendigikaynakScopus
dc.institutionauthorMahmoudi, Ghodrat
dc.institutionauthoridGhodrat Mahmoudi / 0000-0002-4846-5283
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCrystal Structure
dc.subjectDFT Studies
dc.subjectOptical Spectroscopy
dc.subjectTerpyridine-Metal Complex
dc.subjectThiocyanate
dc.titleStructural and theoretical insights into the influence of thiocyanate ligands on divalent metal complexes with terpyridine derivatives
dc.typeArticle

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