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dc.creatorZlatar, Matija
dc.creatorGruden-Pavlović, Maja
dc.creatorGüell, Mireia
dc.creatorSwart, Marcel
dc.date.accessioned2019-01-30T17:38:00Z
dc.date.available2019-01-30T17:38:00Z
dc.date.issued2013
dc.identifier.issn1463-9076
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1359
dc.description.abstractWe report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.en
dc.publisherRoyal Soc Chemistry, Cambridge
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationICREA
dc.relationHPC-Europa2 Transnational Access program of the European Union
dc.relationFEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
dc.relationMICINN (Ministry of Science and Innovation, Spain)
dc.relationDIUE of the Generalitat de Catalunya [2009SGR528]
dc.relationMinisterio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
dc.rightsrestrictedAccess
dc.sourcePhysical Chemistry Chemical Physics
dc.titleComputational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cationsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден-Павловић, Маја; Сwарт, Марцел ; Гуеелл, Миреиа; Златар, Матија;
dc.citation.volume15
dc.citation.issue18
dc.citation.spage6631
dc.citation.epage6639
dc.citation.other15(18): 6631-6639
dc.citation.rankM21
dc.description.otherPeer-reviewed manuscript:[http://cer.ihtm.bg.ac.rs/handle/123456789/2636]
dc.identifier.pmid23235435
dc.identifier.doi10.1039/c2cp43735j
dc.identifier.rcubConv_2960
dc.identifier.scopus2-s2.0-84876740763
dc.identifier.wos000317866300006
dc.type.versionpublishedVersion


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