Evaluation of the Antibacterial Activity of some 2-Hydroxy-5- (phenyldiazenyl) benzaldehydes along with a DFT Study

Several azo compounds were synthesized and they were screened for their antibacterial activities against Gram-positive and Gram-negative bacteria, including four standard bacteria E. coli, S. aureus, B. subtilis, and P. aeruginosa using the disk diffusion assay. Some of these azo compounds showed promising antibacterial activities against different bacteria. The synthesized compounds were investigated theoretically using DFT calculations at the B3LYP level of theory. Bond lengths, the frontier molecular orbitals, molecular electrostatic potentials, aromaticities, charges on the atoms and dipole moments of optimized structures were determined. Also, to extent our study on more compounds and rationalize the contradictions, some new azo derivatives were theoretically investigated as well.

کلیدواژه ها:

azo compounds ، antibacterial activities ، DFT calculation ، hyperpolarizability ، aromaticity