Novel fluorinated benzimidazole-based N-heterocyclic carbene precursor and its silver (I) and selenium adducts: synthesis, spectral characterization, DFT/TD-DFT, QTAIM, and in silico ADME investigations

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dc.contributor.authorSerin, Sumeyya
dc.date.accessioned2026-04-04T13:33:39Z
dc.date.available2026-04-04T13:33:39Z
dc.date.issued2025
dc.departmentİnönü Üniversitesi
dc.description.abstractN-heterocyclic carbenes (NHCs) are a highly versatile type of ligand, offering a unique ability to modify their electronic and steric characteristics with relative ease. In light of the encouraging outcomes observed with fluorinated NHCs in pharmacological applications, this study aims to explore the potential of a novel fluorinated benzimidazole-based NHC precursor (1) and its associated silver(I) (2) and selenium adducts (3). The syntheses of compounds were conducted in inert atmosphere using the Schlenk technique. The characterization of synthesized compounds was carried out using a combination of spectroscopic methods, including 1H,13C,19F NMR, FT-IR, and UV-vis spectroscopy. Furthermore, DFT calculations were conducted on compounds 1-3 with the aim of gaining insight into reactivity trends, donor-acceptor interactions, and physicochemical properties. This approach also served to provide additional validation of the experimental data obtained for these compounds. In terms of structural parameters and spectroscopic characterization, the experimental and computational data were found to be compatible. To determine the main binding areas and weak interactions of 1-3, QTAIM analyses were utilized. Given the importance of benzimidazole derivatives as a heterocyclic motif with activity across a range of pharmaceutical applications, an investigation was also conducted into the ADME characteristics of the synthesized compounds.
dc.identifier.doi10.1080/00958972.2025.2477596
dc.identifier.endpage1070
dc.identifier.issn0095-8972
dc.identifier.issn1029-0389
dc.identifier.issue9
dc.identifier.orcid0000-0002-4637-1734
dc.identifier.scopus2-s2.0-105003391876
dc.identifier.scopusqualityQ3
dc.identifier.startpage1049
dc.identifier.urihttps://doi.org/10.1080/00958972.2025.2477596
dc.identifier.urihttps://hdl.handle.net/11616/109281
dc.identifier.volume78
dc.identifier.wosWOS:001441931500001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorSerin, Sumeyya
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_20250329
dc.subjectAg-NHC complex
dc.subjectSe-NHC
dc.subjectDFT calculation
dc.subjectreactivity indices
dc.subjectADME
dc.titleNovel fluorinated benzimidazole-based N-heterocyclic carbene precursor and its silver (I) and selenium adducts: synthesis, spectral characterization, DFT/TD-DFT, QTAIM, and in silico ADME investigations
dc.typeArticle

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