Mixed ligand copper(II) chelates derived from an O, N, S- donor tridentate thiosemicarbazone: Synthesis, spectral aspects, FMO, and NBO analysis

Basit Öğe Kaydı
dc.authoridKurup, M R Prathapachandra/0000-0002-9434-890X
dc.contributor.authorJacob, Jinsa Mary
dc.contributor.authorKurup, M. R. Prathapachandra
dc.contributor.authorNisha, K.
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorKaya, Savas
dc.date.accessioned2024-10-26T18:09:12Z
dc.date.available2024-10-26T18:09:12Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractFive new copper(II) chelates [(Cu(bmct))(2)] (1), [Cu(bmct)(phen)] (2), [Cu(bmct)(bipy)] (3), [Cu(bmct)(4,4'-dmbipy)] (4) and [Cu(bmct)(5,5'-dmbipy)] (5) with 5-bromo-3-methoxysalicylaldehyde-N(4)-cyclohexylthiosemicarbazone (H(2)bmct) as the chelating ligand and 1,10-phenanthroline, 2,2'-bipyridine, 4,4'-dimethylbipyridine, 5,5'-dimethylbipyridine as coligands have been synthesized and characterized by different physicochemical techniques like CHNS analysis, molar conductivity and magnetic studies, IR, UV/Vis and EPR spectral studies. In all the complexes, the thiosemicarbazone exists in thioiminolate form and coordinates to the metal through azomethine nitrogen, thioiminolate sulfur, and phenolate oxygen. EPR spectra in polycrystalline state at 298 K showed that compounds 1, 4, and 5 are isotropic, 2 is axial and 3 is rhombic in nature. In DMF at 77 K, compound 1 showed hyperfine lines in the parallel and perpendicular regions as well as superhyperfine lines due to the interaction of copper center with azomethine nitrogen of the ligand. Complex 2, in which g(parallel to)>g(perpendicular to)> 2.0023 suggests a distorted square pyramidal structure. To analyze the stability of the complexes, quantum chemical parameters like hardness, softness, polarizability, electrophilicity, electronegativity, and dipole moment were calculated and discussed within the framework of electronic structure principles known as Maximum Hardness, Minimum Polarizability and Minimum Electrophilicity Principles. Besides, the intramolecular donor-acceptor interactions for all complexes were evaluated by using NBO analysis. All calculations proved that Compound 3 is the most stable chelate among them. (C) 2020 Elsevier Ltd. All rights reserved.
dc.identifier.doi10.1016/j.poly.2020.114736
dc.identifier.issn0277-5387
dc.identifier.scopus2-s2.0-85089752752
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.poly.2020.114736
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29978
dc.identifier.volume189
dc.identifier.wosWOS:000577536800019
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofPolyhedron
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectThiosemicarbazone
dc.subjectCopper(II) chelate
dc.subjectEPR spectra
dc.subjectQuantum chemical parameter
dc.subjectNBO analysis
dc.titleMixed ligand copper(II) chelates derived from an O, N, S- donor tridentate thiosemicarbazone: Synthesis, spectral aspects, FMO, and NBO analysis
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu