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Use este identificador para citar ou linkar para este item: https://ri.ufs.br/jspui/handle/riufs/24779
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dc.contributor.authorDutra, José Diogo de Lisboa-
dc.contributor.authorMachado Filho, Manoel Alves-
dc.contributor.authorRocha, Gerd Bruno da-
dc.contributor.authorSimas, Alfredo Mayall-
dc.contributor.authorFreire, Ricardo Oliveira-
dc.date.accessioned2026-03-13T19:00:09Z-
dc.date.available2026-03-13T19:00:09Z-
dc.date.issued2015-07-
dc.identifier.citationDUTRA, J. D. L. et al. RM1 demiempirical quantum chemistry: parameters for trivalent lanthanum, cerium and praseodymium. PLoS ONE, San Francisco, v. 10, n. 7, jul. 2015. Disponível em: https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0124372. Acesso em: 13 mar. 2026.pt_BR
dc.identifier.issn1932-6203-
dc.identifier.urihttps://ri.ufs.br/jspui/handle/riufs/24779-
dc.languageengpt_BR
dc.publisherPublic Library of Sciencept_BR
dc.relation.ispartofPloS Onept_BR
dc.subjectRM1eng
dc.subjectSemiempirical quantum chemical modeleng
dc.subjectLigandseng
dc.titleRM1 demiempirical quantum chemistry: parameters for trivalent lanthanum, cerium and praseodymiumpt_BR
dc.typeArtigopt_BR
dc.identifier.licenseCreative Commons Atribuição 4.0 Internacional (CC BY 4.0)pt_BR
dc.description.resumoThe RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III), Ce(III), and Pr(III), respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III) and Pr(III), and 0.08Å for Ce(III) for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only.pt_BR
dc.description.localSan Franciscopt_BR
dc.identifier.doihttps://doi.org/10.1371/journal.pone.0124372-
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