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dc.contributor.authorCapriati, V.-
dc.contributor.authorFlorio, S.-
dc.contributor.authorLuisi, R.-
dc.contributor.authorMusio, B.-
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorBlanco, Fernando-
dc.contributor.authorElguero, José-
dc.date.accessioned2013-02-12T11:48:40Z-
dc.date.available2013-02-12T11:48:40Z-
dc.date.issued2008-
dc.identifierdoi: 10.1007/s11224-008-9365-0-
dc.identifierissn: 1040-0400-
dc.identifiere-issn: 1572-9001-
dc.identifier.citationStructural Chemistry 19: 785- 792 (2008)-
dc.identifier.urihttp://hdl.handle.net/10261/66498-
dc.description.abstractA DFT (B3LYP/6-311++G(d,p) study of a series of N-H, N-methyl and N-propyl aziridines and their C-lithium derivatives has been carried out in order to explore their configurational as well as their NMR properties (1H and 13C). The results agree fairly well with experimental observations [Org Lett 9:1263, 2007 and J Org Chem 73, 2008 (73:3197)] and reveal the existence of lithium-N(lone pair) and lithium C(aromatic) interactions. © 2008 Springer Science+Business Media, LLC.-
dc.language.isoeng-
dc.publisherKluwer Academic Publishers-
dc.rightsclosedAccess-
dc.titleA computational study of the effect of C-lithiation on the NMR properties (chemical shifts and coupling constants) of aziridines-
dc.typeartículo-
dc.identifier.doi10.1007/s11224-008-9365-0-
dc.relation.publisherversionhttp://dx.doi.org/10.1007/s11224-008-9365-0-
dc.date.updated2013-02-12T11:48:40Z-
dc.description.versionPeer Reviewed-
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.grantfulltextnone-
item.cerifentitytypePublications-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.languageiso639-1en-
item.fulltextNo Fulltext-
item.openairetypeartículo-
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