Synthesis, crystal structure, spectroscopic (FT-IR, UV-Vis, EPR) and Hirshfeld surface analysis studies of Zn(II)-benzoate coordination dimer

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dc.authoridAYCAN, TUGBA/0000-0002-5313-7807
dc.contributor.authorAycan, Tugba
dc.date.accessioned2025-03-23T19:39:25Z
dc.date.available2025-03-23T19:39:25Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractMixed ligand coordination dimer [Zn-2(BA)(4)(NA)(2)]center dot(BAH), (BAH=Benzoic acid, NA=nicotinamide), synthesized and its supramolecular architecture was investigated. The structural properties of the coordination dimer were characterized by X-ray diffraction (XRD), elemental analysis, spectroscopic methods (EPR, UV-Vis and FT-IR), thermogravimetric analysis and Hirshfeld surface analysis. The complex crystallized in the monoclinic crystal system and the P2(1)/c space group. Two benzoate anions bind to zinc metals as chelates, while the other two-benzoate anions bridge between two metals. The coordinate environment of the Zn1 atom has a nearly ideal square pyramidal geometry and the tau factor defined by Addison is 0.09. The coordination environment of the Zn2 atom has an extremely distorted (4 + 1) pseudo-square pyramidal geometry and the tau factor was found to be 0.35. Hydrogen bonds and pi center dot center dot center dot pi weak interactions form a three-dimensional supramolecular structure. IR spectroscopic studies of the complex were performed in the middle IR region, focusing mainly on the characteristic vibrations of benzoic acid and nicotinamide, taking into account ligand functional groups within the complex. The EPR spectra of Cu(II)-doped complex were investigated at room and at liquid nitrogen temperature. As a result of EPR analysis, spin hamiltonian parameters were obtained. In addition, zero field splitting parameters of the dimer-complex was obtained as D-obs = 0.60 cm(-1) and E approximate to 0. Thermogravimetric Analysis (TGA) was carried out thermal properties. 2D and 3D Hirshfeld analyses were performed in order to quantify the order and nature of intermolecular interactions in crystal network. (C) 2020 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2020.128943
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85088827316
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.128943
dc.identifier.urihttps://hdl.handle.net/11486/6352
dc.identifier.volume1223
dc.identifier.wosWOS:000587468000015
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorAycan, Tugba
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSingle crystal XRD
dc.subjectSpectroscopic characterization
dc.subjectBenzoic acid
dc.subjectHirshfeld surface analysis
dc.subjectDimer coordination
dc.titleSynthesis, crystal structure, spectroscopic (FT-IR, UV-Vis, EPR) and Hirshfeld surface analysis studies of Zn(II)-benzoate coordination dimer
dc.typeArticle

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