We report the synthesis and crystal structures of three new copper(II) Schiff-base complexes. The complexes have been characterized by elemental analysis and Fourier transform infrared (FT-IR) and UV–visible spectroscopies. The X-ray diffraction (XRD) analysis reveals that complexes 1 and 3 crystallize in a monoclinic space group C2/c and 2 in a triclinic space group P1̅, each adopting a square planar geometry around the metal center. We use a density functional theory method to explore the quantum chemical properties of these complexes. The calculation proceeds with the three-dimensional (3D) crystal structure characterization of the complexes in which the calculated IR and UV–vis values are comparable to the experimental results. Charge distribution and molecular orbital analyses enabled quantum chemical property prediction of these complexes. We study the drug-likeness properties and binding potentials of the synthesized complexes. The in silico outcome showed that they could serve as permeability-glycoprotein (P-gp) and different cytochrome P450 substrates. Our calculations showed that the complexes significantly bind to cytochrome P450 3A4.

The pollution of the water environment by industrial effluents is an ongoing challenge due to the rate of industrialisation and globalisation.

In this study, we investigate the ability of barium titanate/silver nanoparticles (BaTiO₃/AgNPs) composites deposited on a fluorine-doped tin oxide (FTO) glass using tape-casting method to produce piezoelectric thin film (FTO/BaTiO₃/AgNPs) for piezocatalytic, photocatalytic, and piezo-photocatalytic degradation of methylene blue (MB) and ciprofloxacin (CIP) in wastewater. The prepared piezoelectric materials (BaTiO₃ and BaTiO₃/AgNPs) were characterized using XRD, SEM, TEM, EDS, UV-DRS, TGA, PL, BET, EIS, and chronoamperometry. The UV-DRS showed the surface plasmon resonance (SPR) of Ag nanoparticles on the surface of BaTiO₃ at a wavelength of 505 nm. The TEM images revealed the average Ag nanoparticle size deposited on the surface of BaTiO₃ to be in the range of 10-15 nm. The chronoamperometry showed that the photoreduction of silver nanoparticles (AgNPs) onto BaTiO₃ (BTO) resulted in a piezo-electrochemical current enhancement from 0.24 to 0.38 mA. The composites (FTO/BaTiO₃/AgNPs) achieved a higher degradation of MB and CIP when the photocatalysis and piezocatalysis processes were merged. Under both ultrasonic vibration and UV light exposure, FTO/BTO/AgNPs degraded about 72 and 98% of CIP and MB from wastewater, respectively. These piezoelectric thin films were shown to be efficient and reusable even after five cycles, suggesting that they are highly stable. Furthermore, the reactive oxygen species studies demonstrated that hydroxyl radicals (·OH) were the most effective species during degradation of MB, with minor superoxide radicals (·O₂ ^-) and holes (h⁺). From this study, we were able to show that these materials can be used as multifunctional materials as they were able to degrade both the dye and pharmaceutical pollutants. Moreover, they were more efficient through the piezo-photocatalytic process.

Towards nonconventional wastewater treatment methods for the degradation of organic pollutants in wastewater, a perovskite-based photoelectrochemical system was developed. Bismuth ferrite doped with lanthanum (La-BiFeO₃, La-BFO) perovskite was synthesised through a hydrothermal method with low calcination temperature for the photoelectrochemical degradation of orange II dye and other cocktails of dyes. Photoanodes were prepared by the deposition of the perovskites on a fluorine-doped tin oxide (FTO) substrate. The photoanodes were characterised using XRD, FESEM, FTIR and UV-vis diffuse reflectance. The photoelectrochemical properties of the synthesised photoanodes were investigated with chronoamperometry and electrochemical impedance spectroscopy (including Mott–Schottky analysis). The results show that all La³⁺-doped BFO photoanodes exhibited a higher absorption edge in the visible light region than the undoped BFO. The photocurrent response of 10% La-BFO (the best performing electrode) exhibited a three times higher current response than the pure BFO. In addition, the electrode exhibited a good degradation efficiency of 84.2% within 120 min with applied bias potential of 2 V at a pH of 7. EIS studies showed a significant enhancement of the interfacial electron transfer of the charge carriers. The enhancements in electrode performances were attributed to the synergistic effect of the applied bias potential and the introduction of La³⁺ into the BFO matrix. This study therefore shows that the photoelectrocatalytic performance of BFO for water treatment can be improved by the introduction of perovskites-doping ions such as La³⁺.