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dc.creatorGruden-Pavlović, Maja
dc.creatorZlatar, Matija
dc.creatorSchlaepfer, Carl-Wilhelm
dc.creatorDaul, Claude
dc.date.accessioned2018-11-22T00:16:44Z
dc.date.available2018-11-22T00:16:44Z
dc.date.issued2010
dc.identifier.issn0166-1280
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1100
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 C-2 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. (C) 2010 Elsevier B.V. All rights reserved.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Structure: Theochem
dc.subjectJahn-Teller effecten
dc.subjectDensity functional theoryen
dc.subjectTris(ethylenediamine)copper(II)en
dc.subjectTris(ethyleneglycol)copper(II)en
dc.titleDFT study of the Jahn-Teller effect in Cu(II) chelate complexesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЗлатар, Матија; Груден-Павловић, Маја; Даул, Цлауде; Сцхлаепфер, Царл-Wилхелм;
dc.citation.volume954
dc.citation.issue1-3
dc.citation.spage80
dc.citation.epage85
dc.identifier.wos000280928900011
dc.identifier.doi10.1016/j.theochem.2010.03.031
dc.citation.other954(1-3): 80-85
dc.citation.rankM23
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-77954660165
dc.identifier.rcubKon_2100


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