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dc.creatorPeric, Marko
dc.creatorZlatar, Matija
dc.creatorGrubišić, Sonja
dc.creatorGruden-Pavlović, Maja
dc.date.accessioned2019-01-30T17:31:08Z
dc.date.available2019-01-30T17:31:08Z
dc.date.issued2012
dc.identifier.issn0277-5387
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1040
dc.description.abstractDensity functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong hydrogen bonds, namely [Mn(F)(4)HF2](2-), [Ni(HF2)(pyz)(2)](-), [Cu(HF2)(pyz)(2)](-), [Cu2F(HF)(HF2)(pyz)(4)](2-), [CuF2(H2O)(2)(pyz)] (where pyz = pyrazine), [Cu-2(php)(2)(H2O)(2)](2+) (php = 6-(pyridine-2-ylhydrazonomethyl)phenol), [Cu(L-1)(H2O)](+) (HL1 = 1-(2-hydroxyethylaminomethyl)-3-hydroxyethyl-1,3-diazacyclohexane), multi copper active centers from Escherichia coli multi-copper oxidase and peptidylglycine alpha-hydroxylating monooxygenase, and [CuBr4](2-). In most investigated structures, main function of hydrogen bonds is to achieve reasonable distances between the interacting units, which are necessary for the favorable superexchange interactions. Antiferromagnetic couplings in Cu(II) complexes decrease with increasing distance between two monomer units. This work can help in rational design of new materials with this kind of bridging ligands.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourcePolyhedron
dc.subjectDFTen
dc.subjectBinuclear complexesen
dc.subjectMagnetic couplingsen
dc.subjectBroken symmetryen
dc.titleMagnetic couplings mediated through the non-covalent interactionsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractПериц, Марко; Грубишић, Соња; Груден-Павловић, Маја; Златар, Матија;
dc.citation.volume42
dc.citation.issue1
dc.citation.spage89
dc.citation.epage94
dc.citation.other42(1): 89-94
dc.citation.rankM22
dc.identifier.doi10.1016/j.poly.2012.04.040
dc.identifier.rcubConv_2831
dc.identifier.scopus2-s2.0-84863783763
dc.identifier.wos000307152900013
dc.type.versionpublishedVersion


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