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A computational study of the effect of C-lithiation on the NMR properties (chemical shifts and coupling constants) of aziridines

AuthorsCapriati, V.; Florio, S.; Luisi, R.; Musio, B.; Alkorta, Ibon ; Blanco, Fernando; Elguero, José
Issue Date2008
PublisherKluwer Academic Publishers
CitationStructural Chemistry 19: 785- 792 (2008)
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.
Publisher version (URL)http://dx.doi.org/10.1007/s11224-008-9365-0
Identifiersdoi: 10.1007/s11224-008-9365-0
issn: 1040-0400
e-issn: 1572-9001
Appears in Collections:(IQM) Artículos
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