FT-IR and FT-Raman Spectral Investigation and DFT Computations of Pharmaceutical Important Molecule: Ethyl 2-(4-Benzoyl-2,5- Dimethylphenoxy) Acetate

Abstract

The vibrational contribution studies of Pharmaceutical activity of Ethyl 2-(4-benzoyl-2,5-dimethylphenoxy)acetate (EBDA) have been performed using FTIR, FT-Raman analysis. More support on the experimental findings were added from the quantum chemical studies performed with DFT (B3LYP) method using 6-311++G (d, p) basis sets. The observed FT-IR and FT-Raman spectra have been compared with the calculated theoretical data. The calculated vibrational data have also been found in good agreement with the experimental results. Natural bond orbital analysis revealed important details of the electronic structure and dominant intramolecular interactions in Ethyl 2-(4-benzoyl-2,5-dimethylphenoxy)acetate. The HOMO and LUMO analysis reveals the possibility of charge transfer within the molecule and the possibility of Pharmaceutical activity of EBDA molecule. In addition, molecular electrostatic potential (MEP), charge analysis also were investigated using theoretical calculations.