Synthesis and vibrational analysis of N-(2’-Furyl)-imidazol

A E. LEDESMA; J. ZINCZUK; A. BEN ALTABEF; J. J. LÓPEZ GONZÁLEZ; S. A. BRANDAN

JOURNAL OF RAMAN SPECTROSCOPY

Año: 2009 p. 1004 - 1010

0377-0486

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 theDensity 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