Member of the Carrera de Investigador Científico, CONICET, R. Argentina.
Structural and vibrational analyses of 2-(2-benzofuranyl)-2-imidazoline
Article first published online: 13 APR 2010
Copyright © 2010 John Wiley & Sons, Ltd.
Journal of Raman Spectroscopy
Volume 42, Issue 1, pages 108–116, January 2011
How to Cite
Contreras, C. D., Montejo, M., López González, J. J., Zinczuk, J. and Brandán, S. A. (2011), Structural and vibrational analyses of 2-(2-benzofuranyl)-2-imidazoline. J. Raman Spectrosc., 42: 108–116. doi: 10.1002/jrs.2659
- Issue published online: 14 JAN 2011
- Article first published online: 13 APR 2010
- Manuscript Accepted: 24 FEB 2010
- Manuscript Received: 5 NOV 2009
- CIUNT (Consejo de Investigaciones, Universidad Nacional de Tucumán)
- CONICET (Consejo Nacional de Investigaciones Científicas y Técnicas, R. Argentina)
- vibrational spectra;
- molecular structure;
- force field;
- DFT calculations
We have studied 2-(2-benzofuranyl)-2-imidazoline (BFI) and characterized it by using infrared and Raman spectroscopies. The density functional theory (DFT) method together with Pople's basis set shows that two conformers exist for the title molecule as have been theoretically determined in the gas phase and that, probably, an average of both conformations is present in the solid phase. The harmonic vibrational wavenumbers for the optimized geometry of the latter conformer were calculated at the B3LYP/6-31G* level in the proximity of the isolated molecule. For a complete assignment of the IR and Raman spectra in the compound in the solid phase, DFT calculations were combined with Pulay's scaled quantum mechanics force field (SQMFF) methodology in order to fit the theoretical wavenumbers to the experimental ones. Copyright © 2010 John Wiley & Sons, Ltd.