Приказ основних података о документу

dc.creatorGrubišić, Sonja
dc.creatorGruden-Pavlović, Maja
dc.creatorRadanović, Dušanka
dc.creatorPerić, Marko
dc.creatorNiketić, Svetozar R.
dc.date.accessioned2019-01-30T17:19:15Z
dc.date.available2019-01-30T17:19:15Z
dc.date.issued2009
dc.identifier.issn0022-2860
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/487
dc.description.abstractThe 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.publisherElsevier
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Structure
dc.subjectDinuclear complex of chromium(III)en
dc.subjectMolecular mechanics (MM)en
dc.subjectDensity functional theory (DFT)en
dc.titleMolecular 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 propertiesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractНикетиц, Светозар Р.; Периц, Марко; Радановић, Душанка; Грубишић, Соња; Груден-Павловић, Маја;
dc.citation.volume919
dc.citation.issue1-3
dc.citation.spage54
dc.citation.epage58
dc.citation.other919(1-3): 54-58
dc.citation.rankM23
dc.identifier.doi10.1016/j.molstruc.2008.08.010
dc.identifier.scopus2-s2.0-58849166779
dc.identifier.wos000263618500009
dc.type.versionpublishedVersion


Документи

Thumbnail

Овај документ се појављује у следећим колекцијама

Приказ основних података о документу