Spectroscopic (FT-IR, FT-Raman) investigations, chemical properties, antimicrobial and molecular docking analyses of 2-hydroxybenzhydrazied

Abstract 2-Hydroxybenzhydrazied (2HBD) molecule was chosen to perform geometrical optimization and vibrational spectral analysis by DFT/B3LYP/6-311++G(d,p) set. The experimental FT-IR and FT-Raman spectra have been compared with the computationally obtained results. The structure parameters of 2HBD have been theoretically observed and compared with experimentally achieved data. The electron charge transitions of frontier molecular orbital (HOMO–LUMO), important chemical reactivity parameters have been studied. The antibacterial and antifungal activities of 2HBD were studied using molecular docking program and their values were compared with their experimental results.