Benzothiazole analogs are very interesting due to their potential activity against several infections. In this research, five benzothiazole derivatives were studied using density functional theory calculations. The optimized geometry, geometrical parameters and vibrational spectra were analyzed. The charge distribution diagrams, such as FMO (HOMO-LUMO), energies of HOMO-LUMO, polarizability, hyperpolarizability, MESP and density of states, were calculated. The computed energies of HOMO and LUMO showed that the transfer of charge occurred within the compound. The effect of the change of substituents on the ring on the value of the HOMO-LUMO energy gap was also observed. It was observed that, in this series, compound 4 with CF₃ substituent had the lowest energy gap of HOMO-LUMO, and compound 5 with no substituent had highest HOMO-LUMO energy gap. From the energies of HOMO and LUMO, the reactivity descriptors, such as electron affinity (A), ionization potential (I), chemical softness (σ), chemical hardness (ƞ), electronic chemical potential (μ), electrophilicity index (ω), were calculated. In addition, the ¹³C and ¹H NMR chemical shifts of the molecules were calculated using the gauge-independent atomic orbit (GIAO) method; the shifts were in good agreement with the experimental values. The anti-bacterial potential of compounds 1 to 5 was tested by molecular docking studies toward target proteins 2KAU and 7EL1 from Klebsiella aerogenes and Staphylococcus aureus. Compounds 3 and 1 showed high affinity toward 2KAU and 7EL1, respectively.

The ongoing challenge of water pollution necessitates innovative approaches to remove organic contaminants from wastewater. In this work, new two-dimensional S-scheme heterojunction photocatalysts Bi₂O₃/CdS and MoS₂/Bi₂O₃/CdS that are intended for the effective photocatalytic destruction of 4-nitrophenol, a dangerous organic pollutant, are synthesized and characterized. Utilizing a solvothermal method, successfully generated these ternary nanocomposites, which were characterized through various techniques including X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), high resolution transmission electronmicroscopy (HRTEM), Brunauer-Emmett-Telle (BET) and diffuse reflectance spectroscopy (DRS). Our results demonstrated that the Bi₂O₃/CdS heterojunction achieved an 86% degradation rate of 4-nitrophenol, while the MoS₂/Bi₂O₃/CdS composite exhibited exceptional photocatalytic performance, achieving nearly complete degradation (99%) within 120 min under visible light irradiation. Most importantly the improved photocatalytic activity of MoS₂/Bi₂O₃/CdS heterojunction originated from the release of internal electric field in S-scheme heterojunction. This enhanced activity is attributable to the synergistic effects of the heterojunctions that facilitate more effective charge separation and generation with more OP and RP confirmed the composite synthesis using S-scheme. The S-scheme is further confirmed by XPS, DRS, XPS-VB and photocurrent response. These findings highlight the promising application of these advanced photocatalysts in real-world wastewater treatment processes, offering a sustainable solution to combat water pollution.

Synthesis of Bi/Bi₂O₃@Al₂O₃ nanocomposites for wastewater treatment, corrosion resistance, and self-cleaning properties, it is imperative to carefully combine and analyze various elements for the optimization of catalyst performance.