Investigation of spectral and structural properties of a coordination compound with phthalic acid: DFT and molecular docking studies

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dc.contributor.authorAycan, Tugba
dc.contributor.authorPasaoglu, Humeyra
dc.date.accessioned2025-03-23T19:35:24Z
dc.date.available2025-03-23T19:35:24Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractThe mixed-ligand coordination compound, [Cu(Hpht)(2)(na)(2)(H2O)] (1) (Hpht(-) = monoanion of phthalic acid and na = nicotinamide), was investigated by focusing on its supramolecular architecture. Structural properties of the complex were characterized by elemental analysis, XRD, spectroscopic methods and thermogravimetric analysis. The complex was connected by hydrogen bonds to form 3-D supramolecular structures. The FT-IR study of the complex was carried out in the middle-IR region focusing on the characteristic vibrations of the free ligands and the complex. Scaled theoretical vibrational frequencies were compared with experimental values. The magnetic properties of the complex were investigated by electron paramagnetic resonance (EPR) spectroscopy. Further ultra-violet (UV-vis) spectral analysis and thermogravimetric analysis were performed to understand optical and thermal properties. The molecular structure was theoretically optimized using DFT/B3LYP/LanL2DZ methods for ground state. Scaled theoretical results of molecular structure, FT-IR and UV-Vis spectra were compared with experimental results. The optimized complex was docked to B-DNA (ID: 1BNA).
dc.identifier.doi10.1080/00958972.2020.1742331
dc.identifier.endpage685
dc.identifier.issn0095-8972
dc.identifier.issn1029-0389
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85082408201
dc.identifier.scopusqualityQ3
dc.identifier.startpage671
dc.identifier.urihttps://doi.org/10.1080/00958972.2020.1742331
dc.identifier.urihttps://hdl.handle.net/11486/5863
dc.identifier.volume73
dc.identifier.wosWOS:000523502600009
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.subjectSingle-crystal X-ray diffraction
dc.subjectphthalic acid
dc.subjectspectroscopic methods
dc.subjectDFT
dc.subjectmolecular docking
dc.titleInvestigation of spectral and structural properties of a coordination compound with phthalic acid: DFT and molecular docking studies
dc.typeArticle

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