Theoretical investigation of ferromagnetic-antiferromagnetic transition in a dinuclear Cu(II) complex with a structural deformation of core

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dc.authorwosidbayri, ali/AAA-5966-2021
dc.authorwosidisik, fikret/L-4104-2019
dc.contributor.authorIsik, F.
dc.contributor.authorSabaner, M. A.
dc.contributor.authorAkan, A. T.
dc.contributor.authorBayri, A.
dc.date.accessioned2024-06-12T10:59:24Z
dc.date.available2024-06-12T10:59:24Z
dc.date.issued2013
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe magnetic properties of the dinuclear Cu(II) complex (especially for dichloro(guaninium)copper(II)) is investigated by broken-symmetry density functional method. Some of unrestricted DFT calculations with the 6-311G(d,p) basis sets for the lighter atoms indicate that the copper atoms may interact with either ferromagnetically or antiferromagnetically depending on the bridging angle of the ligand. The numerical calculations indicate a ferromagnetic coupling occurs below 92A degrees while the antiferromagnetic interactions start to emerge when the angle is greater than this value for this particular dinuclear complex.en_US
dc.identifier.doi10.1007/s12648-012-0205-0
dc.identifier.endpage244en_US
dc.identifier.issn0973-1458
dc.identifier.issn0974-9845
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-84880752413en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage241en_US
dc.identifier.urihttps://doi.org/10.1007/s12648-012-0205-0
dc.identifier.urihttps://hdl.handle.net/20.500.14551/20430
dc.identifier.volume87en_US
dc.identifier.wosWOS:000314775700007en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIndian Assoc Cultivation Scienceen_US
dc.relation.ispartofIndian Journal Of Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectDinuclear Cu(II) Complexen_US
dc.subjectExchange Couplingen_US
dc.subjectMagnetisationen_US
dc.subjectDensity-Functional Thermochemistryen_US
dc.subjectMagnetic-Propertiesen_US
dc.subjectExchange Interactionsen_US
dc.subjectCrystal-Structureen_US
dc.subjectCopper(Ii)en_US
dc.titleTheoretical investigation of ferromagnetic-antiferromagnetic transition in a dinuclear Cu(II) complex with a structural deformation of coreen_US
dc.typeArticleen_US

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