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dc.creatorSenn, Florian
dc.creatorZlatar, Matija
dc.creatorGruden-Pavlović, Maja
dc.creatorDaul, Claude
dc.date.accessioned2019-01-30T17:28:37Z
dc.date.available2019-01-30T17:28:37Z
dc.date.issued2011
dc.identifier.issn0026-9247
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/919
dc.description.abstractThe 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.publisherSpringer Wien, Wien
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationSwiss National Science Foundation
dc.rightsrestrictedAccess
dc.sourceMonatshefte Fur Chemie
dc.subjectComputational chemistryen
dc.subjectConformationen
dc.subjectCoordination chemistryen
dc.subjectDensity functional theoryen
dc.subjectNMR spectroscopyen
dc.subjectLigand-field DFTen
dc.titleComputational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFTen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден-Павловић, Маја; Сенн, Флориан; Даул, Цлауде; Златар, Матија;
dc.citation.volume142
dc.citation.issue6
dc.citation.spage593
dc.citation.epage597
dc.citation.other142(6): 593-597
dc.citation.rankM22
dc.identifier.doi10.1007/s00706-011-0491-9
dc.identifier.rcubConv_2619
dc.identifier.scopus2-s2.0-79958164297
dc.identifier.wos000290545800008
dc.type.versionpublishedVersion


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