Spectroscopic Characterization, Cyclic Voltammetry, Biological Investigations, MOE, and Gaussian Calculations of VO(II), Cu(II), and Cd(II) Heteroleptic Complexes.

A novel hydrazone ligand (o-H2BMP) N-(benzo[d]thiazol-2-yl)-3-oxo-3-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)propanamide alongside its Cu(II), Cd(II), and VO(II) complexes were prepared and structurally characterized via various spectroscopic analyses (Fourier transform infrared spectroscopy, UV-visible spectroscopy, 1H/13C NMR spectroscopy, liquid chromatography coupled to mass spectrometry, and electron paramagnetic resonance spectroscopy) as well as by elemental analysis, thermal gravimetry analysis/differential thermal analysis, and magnetic moment measurements. Powder X-ray diffraction analysis was also performed for the free ligand and its metal complexes to determine the crystallographic structures and atomic spacing. It also provided information on unit cell dimensions and the average crystallite size. Furthermore, geometric optimization and computational studies were carried out by applying Gaussian (09) software based on density-functional theory coupled with the B3LYP functional and LANL2DZ/6-31+G(d,p) mixed basis set to evaluate some distinct features such as molecular electrostatic potential, E HOMO, and E LUMO. Moreover, electrochemical measurements were performed for Cu(II) in the absence/presence of the chelating agent to predict the effect of complexation interaction in the solution state study. As part of the biological examination, antioxidant and antimicrobial assays were conducted for each compound individually, in addition to cytotoxicity evaluations via MTT assays for all isolated complexes compared to the corresponding metal salts. The MOE (molecular operating environment) approach was also applied to model the interface between the isolated compounds and proteins that were expressed in breast cancer at the atomic level.

Enhanced performance of hydroxyl and cyano group functionalized graphitic carbon nitride for efficient removal of crystal violet and methylene blue from wastewater.

This work reports the synthesis of an innovative multifunctional carbon nitride based adsorbent and its successful application for the removal of crystal violet (CV) and methylene blue (MB) from wastewater. The functionalized graphitic carbon nitride (f/g-CN) adsorbent was produced by the pyrolysis of melamine followed by thermal alkali treatment to introduce OH, NH x , and CN groups onto the graphitic carbon nitride (g-CN) surface. Experimental data obtained from batch tests revealed that the maximum adsorption capacities of g-CN and f/g-CN were found to be 28.9 and 239.0 mg g-1 for MB, and 163.0 and 532.0 mg g-1 for CV, respectively, at pH 8, 25 °C and after 90 min. This increase in adsorption capacity of f/g-CN can be explained by the presence of multiple functional groups in its structure. f/g-CN showed 100% removal for MB and CV with concentrations lower than 100 ppm and the equilibrium time required for the 100% removal of 500 ppb dye is 60 seconds. Additionally, the experimental data fitted well with the Langmuir isotherm model (R 2 = 0.992) and pseudo second order kinetic model (R 2 = 0.999) suggesting that the mechanism of adsorption is based on π-π stacking and electrostatic interactions between the NH x and OH groups of f/g-CN and dye molecules with monolayer formation. Moreover, a reusability test showed that the adsorption capacity remained at around 90% after 7 cycles. This work highlights the merits of the prepared adsorbent f/g-CN which is an eco-friendly, stable, efficient, and reusable adsorbent for removing cationic dyes from wastewater.