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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

AuthorsPinto, Joana; Silva, Vera L. M.; Silva, Artur M. S.; Claramunt, Rosa M.; Sanz, Dionisia; Torralba, M. Carmen; Torres, M. Rosario; Reviriego, Felipe ; Alkorta, Ibon ; Elguero, José
PCM calculations
DFT calculations
Issue Date2013
PublisherJohn Wiley & Sons
CitationMagnetic Resonance in Chemistry 51: 203- 221 (2013)
AbstractThe 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.
Identifiersdoi: 10.1002/mrc.3926
issn: 0749-1581
e-issn: 1097-458X
Appears in Collections:(IQM) Artículos
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