Vibrational spectra and DFT study of certain bioactive molecules

The present study is focused on vibrational spectroscopic and computational studies of certain bioactive molecules. Quantum chemical methods based on Density Functional Theory have gained a significant popularity in computational study. The importance of SERS is that the surface selectivity and sensitivity extends Raman spectroscopic utility to a wide variety of interfacial systems. In the present work the experimental vibrational spectra of certain bioactive molecules is compared with the theoretically calculated data.