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Complexation and DFT studies of lanthanide ions by (2-pyridylmethoxy)homooxacalixarene derivatives

2013-06-18Artigo científico Acesso restrito
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datacite.subject.fosEngenharia e Tecnologia::Engenharia Química
datacite.subject.fosEngenharia e Tecnologia::Engenharia dos Materiais
datacite.subject.sdg06:Água Potável e Saneamento
datacite.subject.sdg11:Cidades e Comunidades Sustentáveis
datacite.subject.sdg13:Ação Climática
dc.contributor.authorMarcos, Paula M.
dc.contributor.authorTeixeira, Filipa A.
dc.contributor.authorSegurado, Manuel A.P.
dc.contributor.authorAscenso, José R.
dc.contributor.authorBernardino, Raul
dc.contributor.authorCragg, Peter J.
dc.contributor.authorMichel, Sylvia
dc.contributor.authorHubscher-Bruder, Véronique
dc.contributor.authorArnaud-Neu, Françoise
dc.date.accessioned2026-03-10T19:12:16Z
dc.date.available2026-03-10T19:12:16Z
dc.date.issued2013-06-18
dc.description.abstractThe binding of lanthanide cations by 2-pyridylmethoxy derivatives of p-tert-butyldihomooxacalix[4]arene (1b), in the cone conformation, and p-tert-butylhexahomotrioxacalix[3]arene (2b), in both cone and partial cone conformations, was studied. These properties were assessed by extraction studies of the metal picrates from water into dichloromethane and stability constant measurements in methanol and acetonitrile, using spectrophotometric and microcalorimetric techniques. Proton NMR titrations with La3+ and Yb3+ cations were done in order to get information on the binding sites. Computational methods (density functional theory (DFT) calculations) were also used to complement the NMR data. The p-tert-butylcalix[4]arene analogue (3b) was also studied, and the results of the four ligands were compared. Partial cone-2b is the best extractant for lanthanide ions, showing some preference for the heavy lanthanides. In complexation, all four ligands show the same trend and a high selectivity for Yb3+ (ML, log β ≥ 7). Besides the formation of ML complexes, ML2 species were also obtained. In most cases, these species were corroborated by the proton NMR studies. For partial cone-2b with Pr3+ the complexation process is enthalpically driven, whereas for 3b the formation of the ML2 species with this cation is due to a favourable entropy term. DFT studies indicate that ligand 3b forms the most stable complex with La3+, followed by partial cone-2b.eng
dc.description.sponsorshipThe authors thank Fundação para a Ciência e a Tecnologia, Project ref. PTDC/QUI/69858/2006.
dc.identifier.citationMarcos, P. M., Teixeira, F. A., Segurado, M. A. P., Ascenso, J. R., Bernardino, R. J., Cragg, P. J., … Arnaud-Neu, F. (2013). Complexation and DFT studies of lanthanide ions by (2-pyridylmethoxy)homooxacalixarene derivatives. Supramolecular Chemistry, 25(8), 522–532. https://doi.org/10.1080/10610278.2013.801556
dc.identifier.doi10.1080/10610278.2013.801556
dc.identifier.issn1061-0278
dc.identifier.issn1029-0478
dc.identifier.urihttp://hdl.handle.net/10400.8/15830
dc.language.isoeng
dc.peerreviewedyes
dc.publisherTaylor and Francis
dc.relation.ispartofSupramolecular Chemistry
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject2-pyridyl derivatives
dc.subjectDFT
dc.subjectHomooxacalixarenes
dc.subjectLanthanide cation binding
dc.subjectProton NMR titrations
dc.subjectUV-vis spectrophotometry
dc.titleComplexation and DFT studies of lanthanide ions by (2-pyridylmethoxy)homooxacalixarene derivativeseng
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage532
oaire.citation.issue8
oaire.citation.startPage522
oaire.citation.titleSupramolecular Chemistry
oaire.citation.volume25
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameBernardino
person.givenNameRaul
person.identifier.ciencia-idD01B-E5E2-6040
person.identifier.orcid0000-0002-7775-0614
person.identifier.ridA-2338-2010
relation.isAuthorOfPublication915a2334-757a-4011-968c-94e7d391b7ac
relation.isAuthorOfPublication.latestForDiscovery915a2334-757a-4011-968c-94e7d391b7ac

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