FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole

Abstract

The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Fluoro-phenyl)-1H-imidazole (4-FPI) were recorded and analyzed. Density functional method (B3LYP level with the 6–311G(d, p) and 6–311++G(d, p) and cc-pVQZ as basis sets) has been used to compute optimized geometry, vibrational wavenumbers of the 4-FPI. Only one tautomeric form was found most stable by using DFT/B3LYP. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution following the scaled quantum mechanical force field methodology. Potential Energy Surface scan studies has also been carried out by ab initio calculations with the same basis sets.