Density functional theory study of FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin release_cgu7e46hzff4hdbfewyn224ic4

Abstract

The solid phase FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin have been recorded in the regions 4000-50 cm −1 and 3500-100 cm −1 , respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculation based on density functional theory using standard B3LYP/6-311+G** method and basis set. All the normal modes of vibrations are assigned and calculations of total energy distribution (TED) are also performed.
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