Copper(II) and cobalt(II) complexes of 2,6-diacetylpyridine bis(O-methyloxime): A theoretical investigation

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dc.authoridOzdemir, Namik/0000-0003-3371-9874
dc.authoriddayan, osman/0000-0002-0764-1965
dc.authoridCetinkaya, Bekir/0000-0002-4551-8650
dc.contributor.authorOzdemir, N.
dc.contributor.authorDayan, O.
dc.contributor.authorDincer, M.
dc.contributor.authorCetinkaya, B.
dc.date.accessioned2025-01-27T20:27:12Z
dc.date.available2025-01-27T20:27:12Z
dc.date.issued2012
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe molecular geometries and vibrational frequencies of the title compounds in the ground state are calculated using the Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with the LANL2DZ basis set and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies show good agreement with the experimental values. The energetic behavior of the title compounds in solvent media is examined using the B3LYP method with the LANL2DZ basis set by applying the Onsager and polarizable continuum model (PCM). In addition, molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses of the title compounds are investigated by theoretical calculations.
dc.description.sponsorshipResearch Centre of Ondokuz Mayis University [F-461]
dc.description.sponsorshipThis study was supported financially by the Research Centre of Ondokuz Mayis University (Project No. F-461).
dc.identifier.doi10.1134/S0022476612020072
dc.identifier.endpage259
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue2
dc.identifier.scopus2-s2.0-84863652651
dc.identifier.scopusqualityQ3
dc.identifier.startpage251
dc.identifier.urihttps://doi.org/10.1134/S0022476612020072
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22618
dc.identifier.volume53
dc.identifier.wosWOS:000304564100007
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofJournal of Structural Chemistry
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subject2,6-diacetylpyridine bis(O-methyloxime)
dc.subjectIR spectroscopy
dc.subjectab initio calculations
dc.subjectmolecular electrostatic potential
dc.subjectfrontier molecular orbitals
dc.titleCopper(II) and cobalt(II) complexes of 2,6-diacetylpyridine bis(O-methyloxime): A theoretical investigation
dc.typeArticle

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