Vibrational spectra, structural conformations, scaled quantum chemical calculations and NBO analysis of 3-acetyl-7-methoxycoumarin

The powder form NIR-FT Raman and FT-IR spectra of 3-acetyl-7-methoxycoumarin (3A7MC) have been recorded in the regions 4000–400 and 3500–100 cm−1, respectively. The equilibrium geometry, vibrational frequencies, band intensities, NMR spectra, NBO analysis and UV–Vis spectral studies of the most stable conformer have been calculated by density functional B3LYP method with the 6-311G(d,p) basis set. A complete vibrational analysis has been attempted on the basis of experimental infrared and Raman spectra, the calculated wavenumber and intensity of the vibrational bands and the potential energy distribution over the internal coordinates. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping the electron density isosurface with electrostatic potential surfaces (ESP). Natural bond orbital analysis has been carried out to understand the nature of different interactions responsible for the electron delocalization and the intramolecular charge transfer between the orbitals (n → π∗, n → σ∗, π → π∗).

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► FT-Raman and FT-IR spectra of 3-acetyl-7-methoxycoumarin have been recorded and analyzed.
► Conformation analysis.
► The computed vibrational wavenumbers were seen to be in good agreement with the experimental data.