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A computational study of the effect of C-lithiation on the NMR properties (chemical shifts and coupling constants) of aziridines.
- Source :
- Structural Chemistry; Oct2008, Vol. 19 Issue 5, p785-792, 8p
- Publication Year :
- 2008
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- NUCLEAR magnetic resonance
AZIRIDINES
LITHIUM
HETEROCYCLIC compounds
Subjects
Details
- Language :
- English
- ISSN :
- 10400400
- Volume :
- 19
- Issue :
- 5
- Database :
- Complementary Index
- Journal :
- Structural Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 34689459
- Full Text :
- https://doi.org/10.1007/s11224-008-9365-0