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Vibrational study on the molecular structure of 1,4-naphthoquinone and 2-methyl-1,4-naphthoquinone and their radical ani

initio calculations have been performed using quantum chemical method to compute optimized geometries, atomic charges, harmonic vibrational frequencies along with intensities in IR and Raman spectra and depolarization ratios of the Raman bands for the 1,4-Naphthoquinone (NQ) and 2-Methyl-1,4-Naphthoquinone (MNQ) and their corresponding radical anions (NQand MNQ) species. Most of the vibrational frequencies have nearly the same magnitude for the NQ, MNQ and their radical anions; however, significant changes are noticed in their IR intensities, Raman activities and depolarization ratios of the Raman bands.

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