FT-IR, FT-Raman and UV–Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin

The vibrational and electronic spectra of 3-cyano-4-methylcoumarin (3C4MC) are reported and discussed. In this work the structural properties, vibrational frequencies and electronic spectra of 3C4MC have been investigated extensively using density functional theory (DFT) employing B3LYP exchange correlation with the normal basis level 6-31G(d,p). NBO and HOMO, LUMO analysis has been carried out. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.

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► Vibrational spectra of 3-cyano-4-methylcoumarin.
► The vibrational frequencies are calculated using density functional theory.
► The natural bond orbital (NBO) analysis has been carried out.
► The electronic absorption properties were studied.
► Molecular electrostatic potential of 3-cyano-4-methylcoumarin.