Computed Optical Analysis of an Antimicrobial Sulfanilamide Drug

Abstract

We are reporting the theoretical studies on Sulfanilamide (SA) which is an important antibacterial drug. The molecular geometry was optimized at its lowest quantum mechanical energy using Density Functional Theory
(DFT) at the B3LYP level with the 6-311+G (d, p) basis sets. The first principle examination of electronic characteristics, molecule electrostatic abilities, and quantum chemical identities has been studied. The UV-Vis analysis was carried out using the CAM-B3LYP/6-311+G (d,p) function and Time Dependent Density Functional Theory (TD-DFT). The natural bond orbital show that the maximum stabilization energy went up to 19.34kJ/mol, therefore was accountable for the molecule's added stability. The negative (red and yellow) zones on MEP have been linked to the possibility of electrophilic engagement, whereas the positive (blue) regions had been linked to the possibility of nucleophilic addition.