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The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO–LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N–H⋯O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction.

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.