• Mr. V. George Fernandez
• Dr. B.Rajamannan
• Dr. S. Periandy
• Mrs. S. Soundhariya

The Spectroscopic profile of p-Bromo-dl-phenylalanine was examined using FT-IR, FT-Raman, UV, 1H, and 13C NMR techniques. The geometrical parameters and energies attained from DFT/B3LYP method with 6–311++G (d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated, and assigned the fundamental vibrations based on the total energy distribution (TED) of the vibrational modes, calculated with the scaled quantum mechanics (SQM) method. The XRD data obtained from the computed geometric parameters shows that there is little deviation in the structure due to the substitution of the COOH group in the molecule. Using the NBO study, the delocalization of the electron and the corresponding attraction between the orbitals shows that the lone pair transition has higher stabilization energy when compared with the remaining atoms. The electronic properties, HOMO and LUMO energies, are performed with TD-DFT reproduces well with the experimental findings. Besides, frontier molecular orbitals (FMO), the highly reactive nature of the molecule is identified with MEP and global reactivity descriptor analysis is performed. In addition, molecular docking was also performed for the different receptors.

DLPA, Alanine, MEP, FT-IR, FT-Raman, NMR, UV-Visible, Molecular Docking.

"DFT AND SPECTROSCOPIC ANALYSIS OF P-BROMO-DL-PHENYLALANINE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.8, Issue 8, page no.d838-d862, August-2021, Available :http://www.jetir.org/papers/JETIR2108474.pdf

"DFT AND SPECTROSCOPIC ANALYSIS OF P-BROMO-DL-PHENYLALANINE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.8, Issue 8, page no. ppd838-d862, August-2021, Available at : http://www.jetir.org/papers/JETIR2108474.pdf