Document Detail

The structure of azines derived from C-formyl-1H-imidazoles in solution and in the solid state: tautomerism, configurational and conformational studies.
MedLine Citation:
PMID:  23390060     Owner:  NLM     Status:  Publisher    
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.
Joana Pinto; 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
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-2-7
Journal Detail:
Title:  Magnetic resonance in chemistry : MRC     Volume:  -     ISSN:  1097-458X     ISO Abbreviation:  Magn Reson Chem     Publication Date:  2013 Feb 
Date Detail:
Created Date:  2013-2-7     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9882600     Medline TA:  Magn Reson Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2013 John Wiley & Sons, Ltd.
Chemistry Department and QOPNA, University of Aveiro, 3810-193, Aveiro, Portugal.
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