Molecular Docking and Comparative Vibrational Spectroscopic Analysis, HOMO-LUMO, Polarizabilities, and Hyperpolarizabilities of N-(4-Bromophenyl)-4-Nitrobenzamide by Different DFT (B3LYP, B3PW91, and MPW1PW91) Methods

Abstract

We have recorded and analyzed FTIR and FT-Raman spectra of N-(4-Bromophenyl)-4-nitrobenzamide. Here, we have presented a comparative study between different method combinations. Firstly, we have done its geometry optimization. After this, we have calculated fundamental vibrational frequencies with intensity using different methods like B3PW91, MPW1PW91, and B3LYP/6-311G (d, p). The complete vibrational assignments of wavenumbers are made on the basis of potential energy distribution (PED). The result from the calculated spectra of the title compound shows excellent agreement with experimental spectra. We have also computed HOMO-LUMO gap and plotted frontier orbital HOMO-LUMO surfaces, Molecular electrostatic potential surfaces to explain the reactive nature of N-(4-bromophenyl)-4-nitrobenzamide. The values of hyper polarizability show a probable use of these compounds in electro-optical applications. From the result of docking picture, we can say that this compound effectively act as an antibacterial drug.