Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach

Vibrational analysis of the 7-Amino-2,4-dimethylquinolinium formate (ADQF) molecule was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional method. The calculated molecular geometry parameters have been compared with XRD data. The detailed interpretation of the vibrational spectra has been carried out by computing Potential Energy Distribution (PED). Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analysed using Natural Bond Orbital (NBO) analysis. The simulated spectra satisfactorily coincide with the experimental spectra.