Structural and vibrational study of 4-(2’-Furyl)-1-methylimidazole.

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

Opatija, Croacia.

Congreso; XXIX European Congress on Molecular Spectroscopy.; 2008

The 4-(2’-furyl)-1-methylimidazole (1) has been synthesized and its molecularstructure is observed in the Figure. The compound was characterized by infrared,Raman, multidimensional nuclear magnetic resonance and mass spectroscopy. Theinfrared and Raman spectra were registered in solid state, and the RMN 1H, 13C,COSY spectra were registered in a DMSO-d6 solution. The corresponding geometryfor the compound was calculated using the Gaussian 03 [1] program at theory levelB3LYP. The harmonic vibrational frequencies for the optimized geometry of thecompound were calculated using 6-31G* and 6-311++G** basis sets in theapproximation of the isolated molecule. Then, in order to get a good assignment of theIR and Raman spectra in solid phase of (1) the best fit possible between the calculatedand recorded frequencies was carry out and the corresponding force field was scaledusing the Pulay et al. SQMFF methodology