Vibrational Spectra (FT-IR, FT-Raman and NMR) of 1, 5-Difluoro-2,4-dinitrobenzene based on Density Functional Calculations

The experimental and theoretical study on the structures and vibrations of 1, 5-Difluoro-2, 4-dinitrobenzene (DFDNB) is analyzed. The Fourier transform infrared (FT-IR) spectrum (4000400 cm1) and the Fourier transform Raman (FT-Raman) spectrum (3500100 cm1) of the title molecule have been recorded. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanical (SQM) method. The molecular structures and vibrational frequencies, infrared intensities and Raman scattering actives have been calculated.13C and 1H NMR chemical shifts results were also compared with the experimental values.