A computational study of the effect of C-lithiation on the NMR properties (chemical shifts and coupling constants) of aziridines |
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| Authors: | Vito Capriati Saverio Florio Renzo Luisi Biagia Musio Ibon Alkorta Fernando Blanco José Elguero |
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| Affiliation: | (1) Dipartimento Farmaco-Chimico, Università di Bari, C.I.N.M.P.I.S., Via E. Orabona 4, Bari, 70125, Italy;(2) Instituto de Química Médica (CSIC), Juan de la Cierva 3, Madrid, 28006, Spain |
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| 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. Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
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| Keywords: | Aziridines Lithium derivatives B3LYP GIAO |
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