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dc.creatorStepanović, Stepan
dc.creatorAnđelković, Ljubica
dc.creatorZlatar, Matija
dc.creatorAnđelković, Katarina
dc.creatorGruden-Pavlović, Maja
dc.creatorSwart, Marcel
dc.date.accessioned2019-01-30T17:35:22Z
dc.date.available2019-01-30T17:35:22Z
dc.date.issued2013
dc.identifier.issn0020-1669
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1234
dc.description.abstractWe report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.en
dc.publisherAmer Chemical Soc, Washington
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationICREA
dc.relationMICINN (Ministry of Science and Innovation, Spain)
dc.relationDIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional) [2009SGR528]
dc.relationFEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
dc.relationMinisterio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
dc.rightsrestrictedAccess
dc.sourceInorganic Chemistry
dc.titleRole of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Studyen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден-Павловић, Маја; Златар, Матија; Степановић, Степан; Сwарт, Марцел ; Aнђелковиц, Катарина; Aнђелковић, Љубица;
dc.citation.volume52
dc.citation.issue23
dc.citation.spage13415
dc.citation.epage13423
dc.citation.other52(23): 13415-13423
dc.citation.rankaM21
dc.identifier.pmid24252122
dc.identifier.doi10.1021/ic401752n
dc.identifier.rcubConv_3077
dc.identifier.scopus2-s2.0-84889256034
dc.identifier.wos000327831600019
dc.type.versionpublishedVersion


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