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

A. E. LEDESMA, J. ZINCZUK, A. BEN ALTABEF, J. J. LÓPEZ GONZÁLEZ, S. A. BRANDÁN

JOURNAL OF RAMAN SPECTROSCOPY

John Wiley & Sons, Ltd.

Lugar: New York; Año: 2009

0377-0486

The N-(2
-furyl)-imidazole (1) has been prepared and characterized using infrared, Raman and multidimensional nuclearmagnetic 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 assignmentsof the vibrational bands of 1 to their normal modes. For a complete assignment of the compound, DFT calculations werecombined with Scaled Quamtum Mecanic Force Field (SQMFF) methodology in order to fit the theoretical wavenumber valuesto 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 thattwo conformers are expected in liquid phase.