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

• Published in: Journal of Raman spectroscopy 2011-01, Vol.42 (1), p.108-116
• Main Authors: Contreras, C. D., Montejo, M., López González, J. J., Zinczuk, J., Brandán, S. A.
• Format: Article
• Language: English
• Subjects: 2-(2-benzofuranyl)-2-imidazoline; Density functional theory; DFT calculations; force field; Infrared; Infrared radiation; Mathematical analysis; molecular structure; Quantum mechanics; Raman spectroscopy; Solid phases; vibrational spectra; Wavenumber
• ISSN: 0377-0486; 1097-4555; 1097-4555
• DOI: 10.1002/jrs.2659

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. We have investigated the molecular vibrations of both forms of 2‐(‐2‐benzofuranyl)‐2‐imidazoline by infrared and Raman spectroscopies and calculations based on the density functional theory (DFT) approach. In addition, a complete assignment was performed for the compound.