A 13C NMR spectroscopy study of the structure of N-H pyrazoles and indazoles

The 13 C chemical shifts and some 1 H- 13 C coupling constants of 23 pyrazoles and indazoles are reported and discussed. The spectra were recorded in CDCl 3 and in DMSO-d 6 solutions and, in several cases, also in the solid state (CP/MAS technique). These data allow us to determine the tautomerism o...

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Bibliographic Details
Published in:Canadian journal of chemistry 1993-05, Vol.71 (5), p.678-684
Main Authors: Lopez, Concepcion, Claramunt, Rosa Ma, Trofimenko, Swiatoslaw, Elguero, José
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Nuclear resonance and relaxation
Physics
Online Access:Get full text
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Summary:The 13 C chemical shifts and some 1 H- 13 C coupling constants of 23 pyrazoles and indazoles are reported and discussed. The spectra were recorded in CDCl 3 and in DMSO-d 6 solutions and, in several cases, also in the solid state (CP/MAS technique). These data allow us to determine the tautomerism of these compounds in the solid state (usually only one tautomer) and in solution. The position of the tautomeric equilibrium is related to the Hammett σ m value of the 3(5)-substituent.
ISSN:0008-4042
1480-3291
DOI:10.1139/v93-092