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Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties
dc.creator | Grubišić, Sonja | |
dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Radanović, Dušanka | |
dc.creator | Perić, Marko | |
dc.creator | Niketić, Svetozar R. | |
dc.date.accessioned | 2019-01-30T17:19:15Z | |
dc.date.available | 2019-01-30T17:19:15Z | |
dc.date.issued | 2009 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/487 | |
dc.description.abstract | The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr-2(edda)(2)(mu-pzdc)](-) system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr-2(edda)(2)(mu-pzdc)](-). | en |
dc.publisher | Elsevier | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS// | |
dc.rights | restrictedAccess | |
dc.source | Journal of Molecular Structure | |
dc.subject | Dinuclear complex of chromium(III) | en |
dc.subject | Molecular mechanics (MM) | en |
dc.subject | Density functional theory (DFT) | en |
dc.title | Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Никетиц, Светозар Р.; Периц, Марко; Радановић, Душанка; Грубишић, Соња; Груден-Павловић, Маја; | |
dc.citation.volume | 919 | |
dc.citation.issue | 1-3 | |
dc.citation.spage | 54 | |
dc.citation.epage | 58 | |
dc.citation.other | 919(1-3): 54-58 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.1016/j.molstruc.2008.08.010 | |
dc.identifier.scopus | 2-s2.0-58849166779 | |
dc.identifier.wos | 000263618500009 | |
dc.type.version | publishedVersion |