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Complexation and DFT studies of lower rim hexahomotrioxacalix[3]arene derivatives bearing pyridyl groups with transition and heavy metal cations. Cone versus partial cone conformation

2013-01-30Artigo científico Acesso restrito
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datacite.subject.fosCiências Naturais::Ciências Biológicas
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.authorPeter J. Cragg
dc.contributor.authorSylvia Michel
dc.contributor.authorVéronique Hubscher-Bruder
dc.contributor.authorFrançoise Arnaud-Neu
dc.date.accessioned2026-03-16T13:54:20Z
dc.date.available2026-03-16T13:54:20Z
dc.date.issued2013-01-30
dc.description.abstractThe binding of representative alkali, alkaline earth, transition and heavymetal cations by 2-pyridylmethoxy derivatives (1b, in cone and partial cone conformations) of p-tert-butylhexahomotrioxacalix[3]arene was studied. Binding was assessed by extraction studies of the metal picrates from water into dichloromethane and by stability constant measurements in acetonitrile and methanol, using spectrophotometric and potentiometric techniques. Microcalorimetric studies of some selected complexes in acetonitrile were performed, as well as proton NMR titrations. Computational methods (density functional theory calculations) were also employed to complement the NMR data. The results are compared with those obtained with the dihomooxacalix[4]arene 2b and the calix[4]arene 3b derivative analogues. Partial cone-1b is the best extractant for transition and heavy metal cations. Both conformers of 1b exhibit very high stability constants for soft and intermediate cations Pb2+, Cd2+, Hg2+, Zn2+ and Ni2+, with cone-1b the strongest binder (ML, log b ≥7) and partial cone-1b the most selective. Both derivatives show a slight preference for Na+. Besides the formation of ML complexes, ML2 and M2L species were also observed. The former complexes were, in general, formed with the transition and heavy metal cations, whereas the latter were obtained with Ag+ and Hg2+ and partial cone-1b. In most cases, these species were corroborated by the proton NMR and density functional theory studies.eng
dc.description.sponsorshipAuthors 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., Ascenso, J. R., Bernardino, R. J., Cragg, P. J., ... & Arnaud‐Neu, F. (2013). Complexation and DFT studies of lower rim hexahomotrioxacalix [3] arene derivatives bearing pyridyl groups with transition and heavy metal cations. Cone versus partial cone conformation. Journal of Physical Organic Chemistry, 26(4), 295-305.
dc.identifier.doi10.1002/poc.3085
dc.identifier.issn0894-3230
dc.identifier.urihttp://hdl.handle.net/10400.8/15880
dc.language.isoeng
dc.peerreviewedyes
dc.publisherWiley
dc.relation.hasversionhttps://onlinelibrary.wiley.com/doi/10.1002/poc.3085
dc.relation.ispartofJournal of Physical Organic Chemistry
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectCalixarenes
dc.subjectDFT
dc.subjectHexahomotrioxacalix[3]arene
dc.subjectMetal cation binding
dc.subjectMicrocalorimetry
dc.subjectProton NMR spectrometry
dc.subjectPyridyl derivatives
dc.subjectUV–vis spectrophotometry
dc.titleComplexation and DFT studies of lower rim hexahomotrioxacalix[3]arene derivatives bearing pyridyl groups with transition and heavy metal cations. Cone versus partial cone conformationeng
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage305
oaire.citation.issue4
oaire.citation.startPage295
oaire.citation.titleJournal of Physical Organic Chemistry
oaire.citation.volume26
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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