DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin

The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized structures and computed vibrational wavenumbers of the most stable one. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Characteristic vibrational bands of the pyrone ring and methylene and carbonyl groups have been identified. The lowering of HOMO–LUMO energy gap clearly explains the charge transfer interactions taking place within the molecule.

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► The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl) coumarin (BAC) molecule have been recorded and analyzed.
► Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized structures and computed vibrational wavenumbers of the most stable one.
► The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data.
► Characteristic vibrational bands of the pyrone ring and methylene and carbonyl groups have been identified.