Sadjad Boroona - Department of chemistry, Lorestan University, Khorramabad, Iran.
Mohammad Reza Shushizadeh - Marine Pharmaceutical Science Research Center, Department of Medicinal Chemistry, Ahvaz Jundishapur University of medical sciences, Ahvaz, Iran
Ali Kakanejadifard - Department of chemistry, Lorestan University, Khorramabad, Iran
Hossein Motamedi - Department of Biology, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran

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.

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