Spectral studies and quantum chemical ab initio calculations for Copper(II) complexes of two heterocyclic aroylhydrazones

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dc.contributor.authorSheeja, S. R.
dc.contributor.authorMangalam, Neema Ani
dc.contributor.authorSithambaresan, M.
dc.contributor.authorKurup, M. R. Prathapachandra
dc.contributor.authorKaya, Savas
dc.contributor.authorSerdaroglu, Goncagul
dc.date.accessioned2024-10-26T18:09:57Z
dc.date.available2024-10-26T18:09:57Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn the present study, five copper(II) complexes of quinoline-2-carbaldehyde benzoylhydrazone and a copper(II) complex of 2-benzoylpyridine benzoylhydrazone were synthesized. From the elemental analyses, conductivity measurements and by the determination of magnetic moments, the complexes were formulated. The complexes were characterized by IR, electronic and EPR spectroscopy. From the trend in g values, considerable covalent character is expected to the metal-ligand bonds and also, square pyramidal geometry is suggested for five coordinated complexes. Half field signals observed in the EPR spectra of [Cu(QCB)N-3](2)center dot H2O and [Cu-2(BPB)(2)(mu-SO4)], in solid state at 298 K and in frozen solution, confirm the dimeric structure for the complexes. The quantum chemical results obtained from the ab initio calculations for the aroylhydrazones and their Cu(II)- complexes were evaluated to explain the observed reactivity tendency of the compounds. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipCSIR, New Delhi, India [10-2(5)/2005(i) -EU.II]
dc.description.sponsorshipThe authors are thankful to the SAIF, Cochin University of Sci-ence and Technology, Kochi, India for elemental analyses and SAIF, IIT, Bombay for EPR spectral studies. S.R Sheeja gratefully acknowledges the CSIR, New Delhi, India for the financial support in the form of a Senior Research Fellow-ship (Award No. 10-2 (5) /2005 (i) -EU.II) . All HF calculations were performed at TUBITAK-ULAKBIM, High Performance and Grid Com-puting Center (TRUBA resources) , TURKEY.
dc.identifier.doi10.1016/j.molstruc.2021.131001
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85111201245
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131001
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30363
dc.identifier.volume1245
dc.identifier.wosWOS:000703396800008
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.subjectQuinoline-2-carbaldehyde
dc.subject2-Benzoylpyridine
dc.subjectAroylhydrazone
dc.subjectEPR spectrum
dc.subjectAb initio calculation
dc.titleSpectral studies and quantum chemical ab initio calculations for Copper(II) complexes of two heterocyclic aroylhydrazones
dc.typeArticle

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