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dc.creatorGruden-Pavlović, Maja
dc.creatorZlatar, Matija
dc.creatorSchläpfer, Carl-Wilhelm
dc.creatorDaul, Claude
dc.date.accessioned2019-02-20T10:34:01Z
dc.date.available2019-02-20T10:34:01Z
dc.date.issued2010
dc.identifier.issn0166-1280
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2628
dc.description.abstractDensity functional theory (DFT) in conjunction with the intrinsic distortion path (IDP) is employed to study the Jahn–Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II) [Cu(en)3]2+ and tris(ethyleneglycol)copper(II) [Cu(eg)3]2+ complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C2 configurations. Although there are energy differences between the isomers of [Cu(en)3]2+ almost equal JT parameters suggest that chelate ring conformation does not have affect on the JT distortion. In a case of [Cu(eg)3]2+ JT effect causes additional hydrogen bond formation and these two effects define the overall geometry of isomers.sr
dc.language.isoensr
dc.publisherElseviersr
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//sr
dc.rightsrestrictedAccesssr
dc.sourceJournal of Molecular Structure: THEOCHEMsr
dc.subjectJahn–Teller effectsr
dc.subjectDensity functional theorysr
dc.subjectTris(ethylenediamine)copper(II)sr
dc.subjectTris(ethyleneglycol)copper(II)sr
dc.titleDFT study of the Jahn–Teller effect in Cu(II) chelate complexessr
dc.typearticlesr
dc.rights.licenseARRsr
dcterms.abstractДаул, Цлауде; Сцхлäпфер, Царл-Wилхелм; Златар, Матија; Груден-Павловић, Маја;
dc.rights.holderElseviersr
dc.citation.volume954
dc.citation.issue1-3
dc.citation.spage80
dc.citation.epage85
dc.citation.rankM23
dc.identifier.doi10.1016/j.theochem.2010.03.031
dc.identifier.scopus2-s2.0-77954660165
dc.identifier.wos000280928900011
dc.type.versionpublishedVersionsr


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