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Synthesis and vibrational analysis of N‐(2′‐Furyl)‐Imidazole
Author(s) -
Ledesma A. E.,
Zinczuk J.,
Ben Altabef A.,
López González J. J.,
Brandán S. A.
Publication year - 2009
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2219
Subject(s) - natural bond orbital , intramolecular force , conformational isomerism , density functional theory , raman spectroscopy , imidazole , chemistry , computational chemistry , molecule , infrared , molecular vibration , molecular physics , stereochemistry , physics , organic chemistry , quantum mechanics
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.