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- W2038596535 abstract "Abstract 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." @default.
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- W2038596535 date "2012-08-01" @default.
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- W2038596535 title "Ab initio/DFT electronic structure calculations, spectroscopic studies of 5-bromo-2-pyridinecarbonitrile – A comparative study" @default.
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- W2038596535 doi "https://doi.org/10.1016/j.solidstatesciences.2012.05.003" @default.
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