Schiff base ligands have wide varieties of application in several fields. One of which is the biological actions they possess such as anti-fungal, anti-bacterial, anti-malarial, and anti-viral characteristics. In this study, some synthesized phenylimino-based Schiff bases were investigated using density functional theory (DFT) to unravel their biological descriptors. The gas-phase quantum chemical calculation was done on the Schiff base 3-((E)-(phenylimino)methyl)benzene-1,2-diol and other synthesized analogues to evaluate their reactivity and stability properties including the substituent effect on the basic molecule. The Coulomb-attenuating method (CAM-B3LYP) functional was employed for the theoretical calculations. The Nuclear Magnetic Resonance (NMR), Fourier Transform-Infrared (FT-IR), Ultraviolet/visible spectroscopies calculated agrees with the experimental values. The obtained charge transfer and electronic features provide useful information regarding the active sites for biological application in the compounds.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.