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Wiley, Magnetic Resonance in Chemistry, 4(51), p. 203-221, 2013

DOI: 10.1002/mrc.3926

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The structure of azines derived from C‐formyl‐1H‐imidazoles in solution and in the solid state: tautomerism, configurational and conformational studies

Journal article published in 2013 by Joana Pinto ORCID, Vera L. M. Silva, Artur M. S. Silva, Rosa M. Claramunt, Dionisia Sanz, M. Carmen Torralba, M. Rosario Torres, Felipe Reviriego, Ibon Alkorta, José Elguero
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The structures of three azines derived from 2-formylimidazole, 4(5)-formylimidazole, and 4(5)-formyl-5(4)-methylimidazole have been determined in solution and in the solid state. Density Functional Theory (DFT) Polarizable Continuum Model (PCM) calculations (geometries, energies, and chemical shifts), NMR [solution and cross polarization magic-angle spinning (CPMAS)], and X-ray crystallography [azine of 4(5)-formylimidazole] have been used. The configuration around the central C = N bonds has been determined and some insights about prototropic tautomerism and conformation have been gained. Copyright © 2013 John Wiley & Sons, Ltd.