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.

JOURNAL OF MOLECULAR STRUCTURE

Elsevier

Lugar: Salford; Año: 2009 vol. 924 p. 322 - 331

0022-2860

We have prepared 4-(20-furyl)-1-methylimidazole (1) and characterized it by infrared, Raman, multidi- 23mensional nuclear magnetic resonance and mass spectroscopies. Employing density functional theory 24(DFT)/B3LYP with Pople’s basis set, the molecular structures of the compound have been theoretically 25determined in gas phase. The harmonic vibrational frequencies for the optimized geometries were calcu- 26lated at DFT/B3LYP/6-31G* and 6-311++G** level in the approximation of the isolated molecule. Then, in 27order to get a good assignment of the IR and Raman spectra in solid phase of 1, the best fit possible 28between the calculated and recorded frequencies and the corresponding force field were scaled using 29the Pulay et al. Scaled quantum mechanical force field (SQMFF) methodology. The most stable structure 30of the compound was justified by means of natural bond orbital (NBO) and atoms in molecules (AIM) 31studies.