Spectral, thermal and DFT studies of novel nickel(II) complexes of 2-benzoylpyridine-N4-methyl-3-thiosemicarbazone: Crystal structure of a square planar azido-nickel(II) complex

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dc.authoridMarzouki, Riadh/0000-0002-2502-2164
dc.contributor.authorJayakumar, K.
dc.contributor.authorSeena, E. B.
dc.contributor.authorKurup, M. R. Prathapachandra
dc.contributor.authorKayac, Savas
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorSuresh, E.
dc.contributor.authorMarzouki, Riadh
dc.date.accessioned2024-10-26T18:10:52Z
dc.date.available2024-10-26T18:10:52Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractNovel six Ni(II) complexes of an NNS donor 2-benzoylpyridine-N-4-methyl-3-thiosemicarbazone(HL) are synthesized and characterized. Various physicochemical techniques are applied for the study of the co-ordination behavior of the thiosemicarbazone to the nickel center. In all the complexes, thiosemicarbazone is coordinated in the thiolate form. A four coordinated Ni(II) complex [NiLN3] is crystallized and its molecular and crystal structures are determined by single-crystal X-ray crystallography. Single-crystal XRD reveals that the complex got crystallized in the monoclinic space group P2(1)/n and nickel(II) has a square planar environment. Intramolecular hydrogen bonding interactions make the complex more rigid and in the crystal lattice, the intermolecular hydrogen bonding interactions generate a supramolecular 1 D chain. The chemical reactivity behavior of the HL and six Ni(II) complexes was evaluated with the CAM-B3LYP quantum chemical calculations. The validity of electronic structure principles like Maximum Hardness, Minimum Polarizability, and Minimum Electrophilicity Principle in the study is discussed. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipKing Khalid University [R.G.P.1/173/42]
dc.description.sponsorshipThe authors are thankful to the SAIF, Cochin University of Science and Technology, Kochi, India for elemental analyses. The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through research groups under grant number R.G.P.1/173/42. All DFT calculations were performed at TUBITAK-ULAKBIM, High Performance and Grid Computing Center (TRUBA resources), TURKEY.
dc.identifier.doi10.1016/j.molstruc.2021.132257
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85122497192
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.132257
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30419
dc.identifier.volume1253
dc.identifier.wosWOS:000744752500014
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
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.subject2-Benzoylpyridine
dc.subjectThiosemicarbazone
dc.subjectNickel(II) complex
dc.subjectSquare planar
dc.subjectX-ray crystallography
dc.subjectNBO analysis
dc.titleSpectral, thermal and DFT studies of novel nickel(II) complexes of 2-benzoylpyridine-N4-methyl-3-thiosemicarbazone: Crystal structure of a square planar azido-nickel(II) complex
dc.typeArticle

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