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Synthesis, NMR and DFT conformational studies of homooxacalixarene (cyanopropyl)oxy derivatives, precursors to urea-terminated compounds

2013-09Artigo científico Acesso restrito
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datacite.subject.fosCiências Naturais::Ciências Biológicas
datacite.subject.sdg02:Erradicar a Fome
datacite.subject.sdg08:Trabalho Digno e Crescimento Económico
datacite.subject.sdg15:Proteger a Vida Terrestre
dc.contributor.authorMarcos, Paula M.
dc.contributor.authorProença, Carla S.
dc.contributor.authorTeixeira, Filipa A.
dc.contributor.authorAscenso, José R.
dc.contributor.authorBernardino, Raul
dc.contributor.authorCragg, Peter J.
dc.date.accessioned2026-03-09T14:40:59Z
dc.date.available2026-03-09T14:40:59Z
dc.date.issued2013-09
dc.description.abstractDirect O-alkylation of the parent compounds p-tert-butyldihomooxacalix[4]arene (1) and p-tertbutylhexahomotrioxacalix[3]arene (3) with 4-bromobutyronitrile and K2CO3 in acetonitrile afforded tetra- and tri-[(cyanopropyl)oxy] derivatives 2 and 4, respectively, as a mixture of conformers. These conformers were isolated and their conformational features studied by NMR spectroscopy (1H, 13C, COSY and NOESY) and DFT methods. Dihomooxacalix[4]arene tetra[(cyanobutyl)oxy] derivative 5 was also obtained and studied for comparison purposes. In general, good agreement was obtained between theoretical calculations and the NMR experimental data. For compounds 2 and 4 the partial cone conformation was the most stable, while the cone conformation was the most stable for derivative 5.eng
dc.description.sponsorshipAuthors thank Fundação para a Ciência e a Tecnologia, Project ref. PTDC/QUI/69858/2006.
dc.identifier.citationPaula M. Marcos, Carla S. Proença, Filipa A. Teixeira, José R. Ascenso, Raul J. Bernardino, Peter J. Cragg, Synthesis, NMR and DFT conformational studies of homooxacalixarene (cyanopropyl)oxy derivatives, precursors to urea-terminated compounds, Tetrahedron, Volume 69, Issue 35, 2013, Pages 7430-7437, ISSN 0040-4020, https://doi.org/10.1016/j.tet.2013.06.048.
dc.identifier.doi10.1016/j.tet.2013.06.048
dc.identifier.issn0040-4020
dc.identifier.urihttp://hdl.handle.net/10400.8/15809
dc.language.isoeng
dc.peerreviewedyes
dc.publisherElsevier
dc.relation.hasversionhttps://www.sciencedirect.com/science/article/pii/S0040402013009782?via%3Dihub
dc.relation.ispartofTetrahedron
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectHomooxacalixarenes
dc.subjectSynthesis
dc.subjectCyano derivatives
dc.subjectConformational analysis
dc.subjectNMR spectroscopy
dc.subjectDFT methods
dc.titleSynthesis, NMR and DFT conformational studies of homooxacalixarene (cyanopropyl)oxy derivatives, precursors to urea-terminated compoundseng
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage7437
oaire.citation.issue35
oaire.citation.startPage7430
oaire.citation.titleTetrahedron
oaire.citation.volume69
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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