A theoretical analysis of the explanation of the significant differences in antiferromagnetic interactions between homologous μ-alkoxo and acetate bridged dicopper(II) complexes: ab initio and semi-empirical calculations

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dc.contributor.authorZeyrek, C. Tuğrul
dc.contributor.authorElmalı, Ayhan
dc.contributor.authorElerman, Y.
dc.contributor.authorID0000-0001-6744-7841tr_TR
dc.contributor.departmentTAEK-ANAEMtr_TR
dc.date.accessioned2018-12-03T08:06:28Z
dc.date.available2018-12-03T08:06:28Z
dc.date.issued2004-07
dc.description.abstractA magnetostructural classification of dimmers, containing the Cu (μ-alkoxo) Cu core, based on data obtained from X-ray diffraction analysis reported in the literature has been performed. In these complexes, the local geometry around the copper ions is generally a square planar and each copper ion is surrounded by one N atom and three O atoms. The influence of the overlap interactions between the bridging ligands and the metal (Cu) d orbitals on the super-exchange coupling constant has been studied by means of ab initio Restricted Hatree–Fock molecular orbital calculations. The interaction between the magnetic d orbitals and highest occupied molecular orbitals of the acetate oxygens has been investigated in homologous μ-acetato-bridged dicopper(II) complexes which have significantly different −2J values (the energy separation between the spin-triplet and spin-singlet states). In order to determine the nature of the fronter orbitals, Extended Hückel molecular Orbital calculations are also reported. Ab initio restricted Hartree–Fock calculations have shown that the acetato bridge and the alkoxide bridge contribute to the magnetic interaction countercomplementarily to reduce antiferromagnetic interaction.tr_TR
dc.identifier.citationZeyrek, C. T., Elmalı, A. ve Elerman, Y. (2004). A theoretical analysis of the explanation of the significant differences in antiferromagnetic interactions between homologous μ-alkoxo and acetate bridged dicopper(II) complexes: ab initio and semi-empirical calculations. Journal of Molecular Structure: THEOCHEM, 680(1-3), 159-164.tr_TR
dc.identifier.endpage164tr_TR
dc.identifier.issn0166-1280tr_TR
dc.identifier.issue1–3tr_TR
dc.identifier.startpage159tr_TR
dc.identifier.urihttp://kurumsalarsiv.tenmak.gov.tr/handle/20.500.12878/996
dc.identifier.volume680tr_TR
dc.language.isoengtr_TR
dc.publisherElseviertr_TR
dc.relation.isversionofhttps://doi.org/10.1016/j.theochem.2004.03.033tr_TR
dc.relation.journalJournal of Molecular Structure: THEOCHEMtr_TR
dc.rightsinfo:eu-repo/semantics/openAccesstr_TR
dc.subjectMagnetic propertiestr_TR
dc.subjectManyetik özelliklertr_TR
dc.subjectDinuclear copper(II) complextr_TR
dc.subjectDinükleer bakır (II) kompleksitr_TR
dc.subjectAntiferromagnetic couplingtr_TR
dc.subjectAntiferromanyetik kaplintr_TR
dc.subjectAb initio calculationstr_TR
dc.subjectAb inityo hesaplamalarıtr_TR
dc.subjectMolecular orbitalstr_TR
dc.subjectMoleküler orbitallertr_TR
dc.titleA theoretical analysis of the explanation of the significant differences in antiferromagnetic interactions between homologous μ-alkoxo and acetate bridged dicopper(II) complexes: ab initio and semi-empirical calculationstr_TR
dc.typearticletr_TR
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