dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Zlatar, Matija | |
dc.creator | Schlaepfer, Carl-Wilhelm | |
dc.creator | Daul, Claude | |
dc.date.accessioned | 2018-11-22T00:16:44Z | |
dc.date.available | 2018-11-22T00:16:44Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 0166-1280 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/1100 | |
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 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.publisher | Elsevier Science Bv, Amsterdam | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS// | |
dc.rights | restrictedAccess | |
dc.source | Journal of Molecular Structure: Theochem | |
dc.subject | Jahn-Teller effect | en |
dc.subject | Density functional theory | en |
dc.subject | Tris(ethylenediamine)copper(II) | en |
dc.subject | Tris(ethyleneglycol)copper(II) | en |
dc.title | DFT study of the Jahn-Teller effect in Cu(II) chelate complexes | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Златар, Матија; Груден-Павловић, Маја; Даул, Цлауде; Сцхлаепфер, Царл-Wилхелм; | |
dc.citation.volume | 954 | |
dc.citation.issue | 1-3 | |
dc.citation.spage | 80 | |
dc.citation.epage | 85 | |
dc.identifier.wos | 000280928900011 | |
dc.identifier.doi | 10.1016/j.theochem.2010.03.031 | |
dc.citation.other | 954(1-3): 80-85 | |
dc.citation.rank | M23 | |
dc.type.version | publishedVersion | en |
dc.identifier.scopus | 2-s2.0-77954660165 | |