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A 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.

A computational study of the effect of C-lithiation on the NMR properties (chemical shifts and coupling constants) of aziridines / Capriati, V.; Florio, S.; Luisi, R.; Musio, B.; Alkorta, I.; Blanco, F.; Elguero, J.. - In: STRUCTURAL CHEMISTRY. - ISSN 1040-0400. - 19:5(2008), pp. 785-792. [10.1007/s11224-008-9365-0]

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

Musio B.;
2008-01-01

Abstract

A 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.
2008
A computational study of the effect of C-lithiation on the NMR properties (chemical shifts and coupling constants) of aziridines / Capriati, V.; Florio, S.; Luisi, R.; Musio, B.; Alkorta, I.; Blanco, F.; Elguero, J.. - In: STRUCTURAL CHEMISTRY. - ISSN 1040-0400. - 19:5(2008), pp. 785-792. [10.1007/s11224-008-9365-0]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11589/223802
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