Experimental and Theoretical Vibrational Spectral Study of 4,5-Difloro-2-nitroaniline
Keywords:
4,5-Difloro-2-nitroaniline, Density functional theory, Hartree-Fock, Vibrational analysisAbstract
In the present work, the optimized structure of the 4,5-Difloro-2-nitroaniline have been calculated. The vibrational analysis has carried out experimentally and theoretically. The effect of amino and nitro group substitution in benzene ring has been analysed by Hartree-Fock (HF) and time-dependent density functional theory (TD-DFT). In the present work a comparative detail between the observed fundamental vibration frequency/wavenumber of the title compound given with the calculated harmonic vibrational wavenumber at B3LYPand HF.
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