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