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DFT study of the Jahn–Teller effect in Cu(II) chelate complexes
dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Zlatar, Matija | |
dc.creator | Schläpfer, Carl-Wilhelm | |
dc.creator | Daul, Claude | |
dc.date.accessioned | 2019-02-20T10:34:01Z | |
dc.date.available | 2019-02-20T10:34:01Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 0166-1280 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/2628 | |
dc.description.abstract | Density 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. | en |
dc.language.iso | en | sr |
dc.publisher | Elsevier | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS// | sr |
dc.rights | restrictedAccess | sr |
dc.source | Journal of Molecular Structure: THEOCHEM | sr |
dc.subject | Jahn–Teller effect | sr |
dc.subject | Density functional theory | sr |
dc.subject | Tris(ethylenediamine)copper(II) | sr |
dc.subject | Tris(ethyleneglycol)copper(II) | sr |
dc.title | DFT study of the Jahn–Teller effect in Cu(II) chelate complexes | en |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dcterms.abstract | Даул, Цлауде; Сцхлäпфер, Царл-Wилхелм; Златар, Матија; Груден-Павловић, Маја; | |
dc.rights.holder | Elsevier | sr |
dc.citation.volume | 954 | |
dc.citation.issue | 1-3 | |
dc.citation.spage | 80 | |
dc.citation.epage | 85 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.1016/j.theochem.2010.03.031 | |
dc.identifier.scopus | 2-s2.0-77954660165 | |
dc.identifier.wos | 000280928900011 | |
dc.type.version | publishedVersion | sr |