Novel triazole derivatives possessing imidazole: Synthesis, spectroscopic characterization (FT-IR, NMR, UV–Vis), DFT studies and antibacterial in vitro evaluation

A new triazole compounds derived from N-(3-Aminopropyl)imidazole and (E)-5-((1H-1,2,4-triazol-3-yl)diazenyl)-2‑hydroxy-3-arylbenzaldehyde were obtained. The prepared compounds were characterized through, elemental analysis, MS, FT-IR, UV–Vis, 1H and 13C NMR spectroscopy. The optimized structure geometry and vibrational frequencies of the compounds were performed through DFT approach by the 6–31 G (d,p) level of theory. The 1H and 13C NMR chemical shifts with respect to TMS were calculated using the (GIAO) method in DMSO and compared with the experimental data. TD-DFT approach was used to produce the theoretical UV–Visible spectra in DMSO and gas phase. The frontier molecular orbitals and the molecular electrostatic potential surface (MEP) of triazole molecules were also explored. The compounds were tested for their antibacterial activity. The MIC values showed that the tested compounds indicated good antibacterial activity.