Abstract
The current research divulges the synthesis of two new Schiff base (SB) (L (NAPH) /L (O-VAN) ) derived from 8-aminoquinoline (8-AMQ) in the presence of 2-hydroxy naphthaldehyde (NAPH) and ortho-vanillin (O-VAN) in CH(3)OH solvent. They are structurally characterized by spectroscopic methods (IR/Raman/UV-vis/DRS/NMR) and SEM-EDX. SB compounds have a biologically active avenue of azomethine/imine group (H-C=N) that can donate N e's to M(n +) ions, showing coordinating flexibility. The -OH and imine (H-C=N) groups are stable in air, light, and alkalis but undergo acidic environments hydrolysis, separating -NH(2) and carbonyl compounds. Moreover, buffer solutions with a pH range of 4-6 release aldehyde. Molecular electrostatic potential (MEP), Frontier molecular orbitals (FMO), Fukui function, and Non-linear optical (NLO) were conducted to elucidate SBs chemical potency, optoelectronic significance, and corrosion inhibitor. Accordingly, the calculated ΔE of FMO for L (NAPH) and L (O-VAN) is 3.82 and 4.08 eV, ensuring potent biological function. DFT supported the experimental and theoretical IR spectral correlation to enrich better structural insights. NLO-based polarizability (α) and hyperpolarizability (β) factors successfully explore the potential optoelectronic significance. Molecular docking experiments were simulated against DNA, anti-COVID-19, and E. coli. The potential microbiological activity was screened against the bacterial strains E. coli, Klebsiella, Bacillus, and Pseudomonas sp. based on zone of inhibition and MIC values. These experiments also explored the fact that L (NAPH) and L (O-VAN) discourage microbial cell biofilms and corrosion. We extensively covered the as-prepared compounds' pH-dependent bacterial effects.