N-((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide and its Co(II), Ni(II) and Cu(II) complexes: Synthesis, characterization, DFT computations, thermal decomposition, antioxidant and antitumor activity

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dc.authoridAtes, Burhan/0000-0001-6080-229X
dc.authoridKaya, Kerem/0000-0002-5736-488X
dc.contributor.authorYesilkaynak, Tuncay
dc.contributor.authorOzpinar, Celal
dc.contributor.authorEmen, Fatih Mehmet
dc.contributor.authorAtes, Burhan
dc.contributor.authorKaya, Kerem
dc.date.accessioned2025-01-27T20:14:14Z
dc.date.available2025-01-27T20:14:14Z
dc.date.issued2017
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractN-((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide (HL: C11H8CIN3O2S) and its Co(II), Ni(II) and Cu(II) complexes have been synthesized and characterized by elemental analysis, FT-IR,H-1 NMR and HR-MS methods. The HL was characterized by single crystal X-ray diffraction technique. It crystallizes in the monoclinic system. The HL has the space group P 1 2(1)/c 1, Z = 4, and its unit cell parameters are a = 4.5437(5) angstrom, b = 22.4550(3) angstrom, c = 11.8947(14) angstrom. The ligand coordinates the metal ions as bidentate and thus essentially yields neutral complexes of the [ML2] type. ML2 complex structures were optimized using B97D/TZVP level. Molecular orbitals of both HL ligand were calculated at the same level. Thermal decomposition of the complexes has been investigated by thermogravimetry. The complexes were screened for their anticancer and antioxidant activities. Antioxidant activity of the complexes was determined by using the DPPH and ABTS assays. The anticancer activity of the complexes was studied by using MTT assay in MCF-7 breast cancer cells. (C) 2016 Elsevier B.V. All rights reserved.
dc.description.sponsorshipKahramanmaras Sutcu Imam University Research Fund (BAP-project) [2013/4-28M]
dc.description.sponsorshipThis work was supported by Kahramanmaras Sutcu Imam University Research Fund (BAP-project no: 2013/4-28M). We also thank TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure) for the calculations.
dc.identifier.doi10.1016/j.molstruc.2016.09.083
dc.identifier.endpage270
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84989874935
dc.identifier.scopusqualityQ1
dc.identifier.startpage263
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.09.083
dc.identifier.urihttps://hdl.handle.net/20.500.12428/21008
dc.identifier.volume1129
dc.identifier.wosWOS:000389785400033
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectSynthesis
dc.subjectThiourea
dc.subjectChlorobenzamide
dc.subjectSingle crystal structure
dc.subjectMolecular orbital
dc.titleN-((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide and its Co(II), Ni(II) and Cu(II) complexes: Synthesis, characterization, DFT computations, thermal decomposition, antioxidant and antitumor activity
dc.typeArticle

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