The tautomerism of 1H-pyrazole-3(5)-(N-tert-butyl)carboxamide in the solid state and in solution

The tautomerism of 1H-pyrazole-3(5)-(N-tert-butyl)carboxamide in the solid state and in solution

Copyright 2004 John Wiley & Sons, Ltd.

Bibliographische Detailangaben
Veröffentlicht in:Magnetic resonance in chemistry : MRC. - 1985. - 43(2005), 1 vom: 25. Jan., Seite 89-91
1. Verfasser: Claramunt, Rosa M (VerfasserIn)
Weitere Verfasser: García, M Angeles, López, Concepción, Trofimenko, Swiatoslaw, Yap, Glenn P A, Alkorta, Ibon, Elguero, José
Format: Aufsatz
Sprache:English
Veröffentlicht: 2005
Zugriff auf das übergeordnete Werk:Magnetic resonance in chemistry : MRC
Schlagworte:Journal Article
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520 |a The X-ray crystal structure of 1H-pyrazole-3-(N-tert-butyl)-carboxamide was determined. In the solid state, the 13C and 15N CP/MAS NMR spectra correspond to this tautomer. In solution, both tautomers are present in a ratio that depends on the temperature (at 293 K, 90% 3-substituted/10% 5-substituted). Some unusual 1H, 1H couplings involving the NH proton were observed. DFT (GIAO) calculations were carried out 
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700 1 |a López, Concepción  |e verfasserin  |4 aut 
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700 1 |a Yap, Glenn P A  |e verfasserin  |4 aut 
700 1 |a Alkorta, Ibon  |e verfasserin  |4 aut 
700 1 |a Elguero, José  |e verfasserin  |4 aut 
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