Synthesis, crystal structure, Hirshfeld surface analysis and molecular docking analysis of new cadmium(II) iodide complex with the pyridine, 4-(1,1-dimethylethyl)

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dc.contributor.authorCelik, Sibel
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorYurdakul, Senay
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:35:23Z
dc.date.available2025-03-23T19:35:23Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractThis study was set out to introduce a newly synthesized cadmium complex, [Cd(4-tertbutyl-pyridine)(2)I-2], where t-BP = 4-tert-butyl pyridine. The complex was synthesized and characterized using elemental analysis, X-ray diffraction, FTIR, and photoluminescence combined with DFT calculations. The X-ray analysis of (Cd(t-BP)(2)I-2) revealed that the Cd center is approximately tetrahedrally coordinated with two nitrogen atoms from the 4-tertbutylpyridine groups and the two I ions forming an approximately tetrahedral geometry with tau(4) = 0.89. The presence of various intermolecular interactions and 2 D-fingerprint regions is supported by the Hirshfeld surface analysis. In the theoretical calculations, the density functional theory (DFT) method with the PBEPBE functional, the SDD basis set for Cd and I, and the 6-311 G(d) basis set for C, N, and H at the B3LYP/LANL2DZ level were chosen as the computational method. Systems based on electronic and optical properties were also discussed. The frontier molecular orbitals (FMO) analysis, chemical activity, local reactivity descriptors (Fukui functions), and NLO properties were examined for the compound at the LANL2DZ level of theory. The Cd(II) complex was studied by using molecular docking analysis to identify the active site and binding energies with anti-cancer receptors.
dc.identifier.doi10.1080/00958972.2022.2031168
dc.identifier.endpage106
dc.identifier.issn0095-8972
dc.identifier.issn1029-0389
dc.identifier.issue1-2
dc.identifier.scopus2-s2.0-85124307287
dc.identifier.scopusqualityQ3
dc.identifier.startpage84
dc.identifier.urihttps://doi.org/10.1080/00958972.2022.2031168
dc.identifier.urihttps://hdl.handle.net/11486/5860
dc.identifier.volume75
dc.identifier.wosWOS:000750308600001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofJournal of Coordination Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subject(4-Tert-butyl pyridine)cadmium iodide
dc.subjectvibrational spectra
dc.subjectDFT
dc.subjectelectronic properties
dc.subjectphotoluminescence
dc.subjectHirshfeld surface analysis
dc.titleSynthesis, crystal structure, Hirshfeld surface analysis and molecular docking analysis of new cadmium(II) iodide complex with the pyridine, 4-(1,1-dimethylethyl)
dc.typeArticle

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