title: The structure of azines derived from C-formyl-1H-imidazoles in solution and in the solid state: tautomerism, configurational and conformational studies.
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.
authors: Chemistry Department and QOPNA, University of Aveiro, 3810-193 Aveiro, Portugal.
authors: Joana
authors: J
authors: Pinto
authors: Vera L M
authors: VL
authors: Silva
authors: Artur M S
authors: AM
authors: Silva
authors: Rosa M
authors: RM
authors: Claramunt
authors: Dionisia
authors: D
authors: Sanz
authors: M Carmen
authors: MC
authors: Torralba
authors: M Rosario
authors: MR
authors: Torres
authors: Felipe
authors: F
authors: Reviriego
authors: Ibon
authors: I
authors: Alkorta
authors: José
authors: J
authors: Elguero
mesh_terms: D006834:Hydrazines / Q000138:chemical synthesis / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D015394:Molecular Structure; D011789:Quantum Theory; D012015:Reference Standards; D012996:Solutions
chemical_list: D006834:Hydrazines; D007093:Imidazoles; D012996:Solutions