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

被引：7

作者：

Capriati, Vito ^{[1
]}

Florio, Saverio ^{[1
]}

Luisi, Renzo ^{[1
]}

Musio, Biagia ^{[1
]}

Alkorta, Ibon ^{[2
]}

Blanco, Fernando ^{[2
]}

Elguero, Jose ^{[2
]}

机构：

[1] Univ Bari, Dipartimento Farmacochim, CINMPIS, I-70125 Bari, Italy

[2] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

STRUCTURAL CHEMISTRY | 2008年 / 19卷 / 05期

关键词：

Aziridines; Lithium derivatives; B3LYP; GIAO;

D O I：

10.1007/s11224-008-9365-0

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 (H-1 and C-13). 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.

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收藏

页码：785 / 792

页数：8

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