dc.creator | Zlatar, Matija | |
dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Güell, Mireia | |
dc.creator | Swart, Marcel | |
dc.date.accessioned | 2019-01-30T17:38:00Z | |
dc.date.available | 2019-01-30T17:38:00Z | |
dc.date.issued | 2013 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1359 | |
dc.description.abstract | We 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.publisher | Royal Soc Chemistry, Cambridge | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | ICREA | |
dc.relation | HPC-Europa2 Transnational Access program of the European Union | |
dc.relation | FEDER fund (European Fund for Regional Development) [UNGI08-4E-003] | |
dc.relation | MICINN (Ministry of Science and Innovation, Spain) | |
dc.relation | DIUE of the Generalitat de Catalunya [2009SGR528] | |
dc.relation | Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU] | |
dc.rights | restrictedAccess | |
dc.source | Physical Chemistry Chemical Physics | |
dc.title | Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Груден-Павловић, Маја; Сwарт, Марцел ; Гуеелл, Миреиа; Златар, Матија; | |
dc.citation.volume | 15 | |
dc.citation.issue | 18 | |
dc.citation.spage | 6631 | |
dc.citation.epage | 6639 | |
dc.citation.other | 15(18): 6631-6639 | |
dc.citation.rank | M21 | |
dc.description.other | Peer-reviewed manuscript:[http://cer.ihtm.bg.ac.rs/handle/123456789/2636] | |
dc.identifier.pmid | 23235435 | |
dc.identifier.doi | 10.1039/c2cp43735j | |
dc.identifier.scopus | 2-s2.0-84876740763 | |
dc.identifier.wos | 000317866300006 | |
dc.type.version | publishedVersion | |