Synthesis, spectroscopic and structural characterization of cobalt(II) complex with uracil-containing 2,6-diformylpyridine ligand: Theoretical studies on the ligand and pentagonal-bipyramidal [Co(L)(H2O)(2)](2+) and [Zn(L)(H2O)(2)](2+) cations

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dc.contributor.authorKoz, Gamze
dc.contributor.authorOzdemir, Namik
dc.contributor.authorAstley, Demet
dc.contributor.authorDincer, Muharrem
dc.contributor.authorAstley, Stephen T.
dc.date.accessioned2019-10-27T21:18:36Z
dc.date.available2019-10-27T21:18:36Z
dc.date.issued2010
dc.departmentEge Üniversitesien_US
dc.description.abstractThe title complex, trans-diaqua{5,5'-[(E,E)-pyridine-2,6-diylbis(methylidynenitrilo)]bis-[pyrimidine-2,4 (1H,3H)-dionel)}cobalt(II) bis(hexafluorophosphate) dihydrate [Co(C15H11N7O4) (H2O)(2)]center dot 2(PF6)center dot 2(H2O), has been synthesized, and characterized by IR spectroscopy and single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2(1)/c with a = 10.7301(4) angstrom, b = 12.0537(3) angstrom, c = 21.6030(9) angstrom and beta = 109.392 (3)degrees. In the title complex, the Co2+ centre is seven-coordinated in a slightly distorted pentagonal-bipyramidal geometry, with the two water O atoms located in the apical positions, and the pyridine N atom, the two imine N atoms and two carbonyl O atoms of the uracil groups located in the equatorial plane. The positions of fluorine atoms in the hexafluorophosphate groups were disordered. The charge is balanced by two PF62- anions. In addition to the molecular geometry from X-ray experiment, theoretical studies have been carried out on the structures of the pentagonal-bipyramidal [Co(L)(H2O)(2)](2+) and [Zn(L)(H2O)(2)](2+) cations using the Hartree-Fock (HF) and density functional theory (DFT-B3LYP) methods in conjunction with effective core potential basis set (LANL2DZ) to clarify the solid state behaviour of these cations. Besides, frontier molecular orbitals (FMO) analysis and natural bond orbital (NBO) analysis of [Co(L)(H2O)(2)](2+) cation are presented here together with vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the pentadentate ligand calculated at HF and DFT (B3LYP) levels with 6-31G(d) basis set. (C) 2009 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipResearch Centre of Ondokuz Mayis UniversityOndokuz Mayis University [F-461]en_US
dc.description.sponsorshipThis study was supported financially by the Research Centre of Ondokuz Mayis University (Project No.: F-461). Gamze Koz sincerely thanks TUBITAK (the Scientific and Technical Research Council of Turkey) for their bursary support.en_US
dc.identifier.doi10.1016/j.molstruc.2009.12.001
dc.identifier.endpage47en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issn0022-2860en_US
dc.identifier.issn1872-8014en_US
dc.identifier.issue01.Maren_US
dc.identifier.startpage39en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2009.12.001
dc.identifier.urihttps://hdl.handle.net/11454/44012
dc.identifier.volume966en_US
dc.identifier.wosWOS:000275769700007en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSynthesisen_US
dc.subjectX-ray crystallographyen_US
dc.subjectIR and NMR spectroscopyen_US
dc.subjectTheoretical calculationsen_US
dc.subjectElectronic structureen_US
dc.titleSynthesis, spectroscopic and structural characterization of cobalt(II) complex with uracil-containing 2,6-diformylpyridine ligand: Theoretical studies on the ligand and pentagonal-bipyramidal [Co(L)(H2O)(2)](2+) and [Zn(L)(H2O)(2)](2+) cationsen_US
dc.typeArticleen_US

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