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Synthesis and vibrational analysis of N-(2′-Furyl)-Imidazole

Ledesma, A. E. ; Zinczuk, J. ; Ben Altabef, A. ; López González, J. J. ; Brandán, S. A.

Journal of Raman spectroscopy, 2009-08, Vol.40 (8), p.1004-1010 [Periódico revisado por pares]

Chichester, UK: John Wiley & Sons, Ltd

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  • Título:
    Synthesis and vibrational analysis of N-(2′-Furyl)-Imidazole
  • Autor: Ledesma, A. E. ; Zinczuk, J. ; Ben Altabef, A. ; López González, J. J. ; Brandán, S. A.
  • Assuntos: Band theory ; Bands ; Bonding ; Density functional theory ; DFT calculations ; Gas phases ; Infrared ; Mathematical analysis ; N-(2′-furyl)-imidazole ; Synthesis ; vibrational spectra
  • É parte de: Journal of Raman spectroscopy, 2009-08, Vol.40 (8), p.1004-1010
  • Notas: ark:/67375/WNG-6XDD70V4-1
    ArticleID:JRS2219
    istex:88681038627B59F036DAA846F8382E1099A7F7B0
    Supporting Information
    ObjectType-Article-2
    SourceType-Scholarly Journals-1
    ObjectType-Feature-1
    content type line 23
  • Descrição: The N‐(2′‐furyl)‐imidazole (1) has been prepared and characterized using infrared, Raman and multidimensional nuclear magnetic resonance spectroscopies. Theoretical calculations have been carried out by employing the Density Functional Theory (DFT) method, in order to optimize the geometry of their two conformers in the gas phase and to support the assignments of the vibrational bands of 1 to their normal modes. For a complete assignment of the compound, DFT calculations were combined with Scaled Quamtum Mecanic Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental one. Furthermore, Natural Bond Orbital (NBO) and topological properties by Atoms In Molecules (AIM) calculations were performed to analyze the nature and magnitude of the intramolecular interactions. The result reveals that two conformers are expected in liquid phase. Copyright © 2009 John Wiley & Sons, Ltd. We have prepared N‐(2′‐furyl)‐imidazole and characterized it by FTIR, Raman, GC‐MS and NMR spectroscopies. A complete assignment of the IR and Raman spectra in liquid phase are reported both combining experimental and theoretical methods.
  • Editor: Chichester, UK: John Wiley & Sons, Ltd
  • Idioma: Inglês
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