Experimental and theoretical analysis of molecular structure, vibrational spectra and biological properties of the new Co(II), Ni(II) and Cu(II) Schiff base metal complexes

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dc.authoridGanesan, venkatesh/0000-0002-0870-4542
dc.authoridSERDAROGLU, Goncagul/0000-0001-7649-9168
dc.contributor.authorSakthivel, R. V.
dc.contributor.authorSankudevan, P.
dc.contributor.authorVennila, P.
dc.contributor.authorVenkatesh, G.
dc.contributor.authorKaya, S.
dc.contributor.authorSerdaroglu, G.
dc.date.accessioned2024-10-26T18:07:28Z
dc.date.available2024-10-26T18:07:28Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractA new novel Cobalt, Nickel and Copper metal complexes were synthesized from Schiff base ligand of 2,2'-((1E,1'E)-(( 4-nitro-1,2-phenylene) bis(azanylylidene)) bis(methanylylidene)) diphenol. The structures of all the synthesised compounds have been analysed using Fourier-Transform Infrared (FT-IR), Nuclear Magnetic Resonance (NMR) spectroscopy, Ultraviolet-Visible (UV-Vis) spectrum, elemental analysis and Powder X-ray diffraction (PXRD). The experimental spectral frequencies of ligand and metal complexes are correlated with theoretically computed vibrational frequencies. The molecular structure of the ligand and its metal complexes has been optimized using B3LYP-6-311G(d,p)/LANL2DZ basis set and their parameters have been discussed. Natural bond orbital and Frontier Molecular Orbital analysis have assessed the presence of a metal-ligand bond in complexes. Further, biological activity studies such as antioxidant, anti-inflammatory, antidiabetic have also been analyzed using various methods. In addition, molecular docking studies have also been performed on all complexes using the oz-amylase enzyme structure to calculate the possible binding energy of inhibitors. (C) 2021 Published by Elsevier B.V.
dc.identifier.doi10.1016/j.molstruc.2021.130097
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85101084643
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.130097
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29528
dc.identifier.volume1233
dc.identifier.wosWOS:000632878200013
dc.identifier.wosqualityQ3
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.subjectSchiff base
dc.subjectUltraviolet-visible
dc.subjectGeometrical parameters
dc.subjectAntioxidant activity
dc.subjectMolecular docking
dc.titleExperimental and theoretical analysis of molecular structure, vibrational spectra and biological properties of the new Co(II), Ni(II) and Cu(II) Schiff base metal complexes
dc.typeArticle

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