Ab initio/DFT electronic structure calculations, spectroscopic studies of 5-bromo-2-pyridinecarbonitrile – A comparative study

Fourier transform infrared (FTIR) and FT-Raman spectra have been recorded and extensive spectroscopic investigations have been carried out on 5-bromo-2-pyridinecarbonitrile (5B2PC). The optimized geometries, wavenumber and intensity of the vibrational bands of (5B2PC) have been calculated using density functional level of theory (DFT/B3LYP) employing 6-311G(d,p) basis set. On the basis of the comparison between calculated and experimental results, assignments of the fundamental vibrational modes are examined. The molecular stability and bond strength were investigated by applying the natural bond orbital (NBO) analysis. The electronic properties like HOMO–LUMO analysis of (5B2PC) have been reported.

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► Geometric structure and vibrational spectra of 5B2PC were analyzed.
► HOMO–LUMO analysis was made for 5B2PC.
► The experimental results were compared with computed values.