Structural and vibrational analyses of 2-(2-benzofuranyl)-2-imidazoline.

C. D. CONTRERAS, M. MONTEJO, J. J. L ´ OPEZ GONZÁLEZ, J. ZINCZUK AND S. A. BRANDÁN.

JOURNAL OF RAMAN SPECTROSCOPY

JOHN WILEY & SONS LTD

Lugar: Salford; Año: 2010 vol. 42 p. 108 - 116

0377-0486

We have studied 2-(2-benzofuranyl)-2-imidazoline (BFI) and characterized it by using infrared and Raman spectroscopies. Thedensity functional theory (DFT) method together with Pople’s basis set shows that two conformers exist for the title moleculeas have been theoretically determined in the gas phase and that, probably, an average of both conformations is present inthe solid phase. The harmonic vibrational wavenumbers for the optimized geometry of the latter conformer were calculated atthe B3LYP/6-31G∗ level in the proximity of the isolated molecule. For a complete assignment of the IR and Raman spectra inthe compound in the solid phase, DFT calculations were combined with Pulay’s scaled quantummechanics force field (SQMFF)methodology in order to fit the theoretical wavenumbers to the experimental ones.