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Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT
dc.creator | Senn, Florian | |
dc.creator | Zlatar, Matija | |
dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Daul, Claude | |
dc.date.accessioned | 2019-01-30T17:28:37Z | |
dc.date.available | 2019-01-30T17:28:37Z | |
dc.date.issued | 2011 | |
dc.identifier.issn | 0026-9247 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/919 | |
dc.description.abstract | The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-59 nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (lambda lambda lambda, lambda lambda I ', lambda I ' I ', and delta delta delta) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)(3)](3+). The obtained values split into two groups according to the point group of the diastereoisomers. The influence of the individual ring conformation on the Co-59 NMR shielding tensor is small. Comparisons with results obtained with conventional DFT and experimental values are given. The good agreement between calculated and experimental values demonstrates the validity of LF-DFT for calculating the shielding tensor for transition-metal complexes. | en |
dc.publisher | Springer Wien, Wien | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | Swiss National Science Foundation | |
dc.rights | restrictedAccess | |
dc.source | Monatshefte Fur Chemie | |
dc.subject | Computational chemistry | en |
dc.subject | Conformation | en |
dc.subject | Coordination chemistry | en |
dc.subject | Density functional theory | en |
dc.subject | NMR spectroscopy | en |
dc.subject | Ligand-field DFT | en |
dc.title | Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Груден-Павловић, Маја; Сенн, Флориан; Даул, Цлауде; Златар, Матија; | |
dc.citation.volume | 142 | |
dc.citation.issue | 6 | |
dc.citation.spage | 593 | |
dc.citation.epage | 597 | |
dc.citation.other | 142(6): 593-597 | |
dc.citation.rank | M22 | |
dc.identifier.doi | 10.1007/s00706-011-0491-9 | |
dc.identifier.scopus | 2-s2.0-79958164297 | |
dc.identifier.wos | 000290545800008 | |
dc.type.version | publishedVersion |