alexa FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine.
Bioinformatics & Systems Biology

Bioinformatics & Systems Biology

Journal of Theoretical and Computational Science

Author(s): Sundaraganesan N, Ilakiamani S, Saleem H, Wojciechowski PM, Michalska D

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Abstract The Fourier transform Raman and Fourier transform infrared spectra of 5-bromo-2-nitropyridine were recorded in the solid phase. The equilibrium geometry, natural atomic charges, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. A detailed interpretations of the infrared and Raman spectra of 5-bromo-2-nitropyridine is reported on the basis of the calculated potential energy distribution (PED). The theoretical spectrograms for the Raman and IR spectra of the title molecule have been constructed. This article was published in Spectrochim Acta A Mol Biomol Spectrosc and referenced in Journal of Theoretical and Computational Science

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