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

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.