A GIAO/DFT study of 1H, 13C and 15N shieldings in amines and its relevance in conformational analysis

Magnetic Resonance in Chemistry : MRC
Ibon Alkorta, José Elguero

Abstract

The 1H, 13C and 15N absolute shieldings of 13 amines were calculated at the GIAO/B3LYP/6-311++G** level. For some compounds (ethylamine, piperidine and 1-methylpiperidine) two conformations were calculated. The 13C and 15N data could be correctly correlated with experimental chemical shifts, allowing the conformation of 1-methylpiperidine to be established. The 1H NMR absolute shieldings, although less well correlated with delta values, were used to account for the anisotropy effects of the N lone pair.

References

May 27, 2004·Organic & Biomolecular Chemistry·Christophe DardonvilleJosé Elguero

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Citations

Apr 1, 2011·Magnetic Resonance in Chemistry : MRC·Radek PohlMiloš Buděšínský
Jul 31, 2007·Magnetic Resonance in Chemistry : MRC·Fernando BlancoJosé Elguero
Jul 21, 2007·Magnetic Resonance in Chemistry : MRC·Ernani A BassoRaymond J Abraham
Dec 22, 2007·Magnetic Resonance in Chemistry : MRC·Niu JiaGuo Dean
May 23, 2013·Magnetic Resonance in Chemistry : MRC·Inguna Goba, Edvards Liepinsh
Apr 20, 2017·Magnetic Resonance in Chemistry : MRC·Raymond J Abraham, M Ashley Cooper
May 6, 2006·The Journal of Organic Chemistry·Manuel A V Ribeiro da SilvaJosé R B Gomes

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