Comparative study on 2,2’-bi(1,3,4-oxadiazole) derivatives: Synthesis, optical properties, SEM analysis and theoretical design

In this work, the synthesis of 6,6'-([2,2'-bi(1,3,4-oxadiazole)]-5,5'-diyl)bis(3-chloroaniline) (6a) and 5,5'-([2,2'-bi(1,3,4-oxadiazole)]-5,5'-diyl)bis(benzene-1,3-diamine) (6b) was carried out and characterized by spectral data from 1H NMR, 13C NMR, IR and mass spectrometry. The optical properties of these compounds were studied, in particular the evolution of reflectance, absorption and band gap energy, and a scanning electron microscopy (SEM) analysis was performed. A comparative in-silico study combining DFT-based reactivity analysis, ADMET prediction, and molecular docking were employed for compounds 6a and 6b. Both exhibited distinct reactivity profiles and strong binding affinities toward DNA Gyrase B (7C7N) and the DNA-ruthenium complex (4E7Y), highlighting their potential as antibacterial agents, as well their potential use in photovoltaic application and for near infrared light shielding basing on the optical results.