The structure of azines derived from C-formyl-1H-imidazoles in solution and in the solid state: tautomerism, configurational and conformational studies.
作者： Joana Pinto , Vera L. M. Silva , Artur M. S. Silva , Rosa M. Claramunt , Dionisia Sanz
DOI: 10.1002/MRC.3926
关键词:
摘要: The structures of three azines derived from 2-formylimidazole, 4(5)-formylimidazole, and 4(5)-formyl-5(4)-methylimidazole have been determined in solution the solid state. Density Functional Theory (DFT) Polarizable Continuum Model (PCM) calculations (geometries, energies, chemical shifts), NMR [solution cross polarization magic-angle spinning (CPMAS)], X-ray crystallography [azine 4(5)-formylimidazole] used. configuration around central C = N bonds has some insights about prototropic tautomerism conformation gained. Copyright © 2013 John Wiley & Sons, Ltd.
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