Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-amino-5-methyl-phen-yl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide.

The title mol-ecule, C13H16N4O, adopts an angular conformation. In the crystal a layer structure is generated by N-H⋯O and N-H⋯N hydrogen bonds together with C-H⋯π(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (53.8%), H⋯C/C⋯H (21.7%), H⋯N/N⋯H (13.6%), and H⋯O/O⋯H (10.8%) inter-actions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO-LUMO energy gap is 5.0452 eV.

Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methyl-isoxazol-3-yl)meth-yl]-1H-benzimidazole.

In the title mol-ecule, C13H13N3O, the isoxazole ring is inclined to the benzimidazole ring at a dihedral angle of 69.28 (14)°. In the crystal, N-H⋯N hydrogen bonds between neighboring benzimidazole rings form chains along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.8%), H⋯C/C⋯H (20.9%) and H⋯N/N⋯H (19.3%) inter-actions. The optimized structure calculated using density functional theory at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied mol-ecular orbital (HOMO) and lowest unoccupied mol-ecular orbital (LUMO) energy gap is 4.9266 eV.

Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-di-hydro-quinoxalin-2-one.

In the title mol-ecule, C16H14N2O, the di-hydro-quinoxaline moiety is not planar as there is a dihedral angle of 4.51 (5)° between the constituent rings. In the crystal, C-H⋯O hydrogen bonds form helical chains about the crystallographic 21 screw axis in the b-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (51.7%), H⋯C/C⋯H (26%) and H⋯O/O⋯H (8.5%) inter-actions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO-LUMO energy gap is 3.8918 eV.

Efficient hybrid bionanocomposites based on iron-modified TiO2 for dye degradation via an adsorption-photocatalysis synergy under UV-Visible irradiations.

To overcome the titanium oxide limitations, Fe2O3- and Fe3O4-modified TiO2 (3:1) nanoparticles were synthesized by a humid and solid path, respectively. These nanoparticles were embedded in sodium alginate biopolymer to prepare beads with efficient adsorption and photocatalytic behaviors in cationic dye degradation under both UV and visible irradiations. Operating conditions were investigated such as initial methylene blue (MB) concentration and contact time to evaluate their impact on the process. The bead recycling was also scrutinized. We have come to the conclusion that Fe2O3-modified TiO2-Alg displayed superiorities, including expanded responsive wavelength range in the visible region (up to 700 nm), narrower band gap (1.79 eV), and better efficiency for MB removal in terms of adsorption capacities and photocatalytic effectiveness under both UV and visible irradiations. Furthermore, these beads can be effortlessly recovered from the reaction medium after the photocatalytic process and reused up to 5 cycles without any noteworthy decline in their initial properties.

Effect of iron doped titanium oxide encapsulated in alginate on photocatalytic activity for the removal of dye pollutants.

The focal point of this work is the design and comparison of two types of iron doped TiO2 prepared by a simple sol-gel method and then encapsulated in an alginate matrix. The as-prepared recyclable bio-nanocomposite photocatalysts were made of different amounts of TiO2-Fe2O3 and TiO2-Fe3O4 (1%, 2.5%, 5%, and 10%) and were developed to improve the photocatalytic efficiency of TiO2 and simultaneously to achieve an expanded visible-light response range with high visible-light absorption potential in order to degrade organic pollutants from aqueous solutions, as a potential application. As it is essential to characterize a material to better understand it, accurate characterization of the resulting bio-nanocomposites was carried out using X-ray diffraction (XRD), scanning electron microscopy coupled to energy dispersive X-ray spectroscopy (SEM-EDX), Fourier transform infrared spectroscopy (FTIR) and UV-diffuse reflectance spectroscopy (UV-DRS). In this study, the emphasis on blending the alginate and the iron doped-TiO2 photocatalyst nanoparticles results in a multicomponent particular shaped system that exhibits a porous structure, an exceptional surface area and a smaller band gap due to the presence of iron nanoparticles that could also maintain e-/hole separation for better photocatalytic activity under visible light.

Synthesis of Surfactants Derived from 2-Mercaptobenzimidazole and Study of Their Acute Toxicity and Analgesic and Psychotropic Activities.

The aim of the present study is to synthesize cationic salts from a relatively toxic compound named 2-mercaptobenzimidazole and to evaluate some of their pharmacological properties. The acute toxicity of these salts is evaluated according to OECD 423 Guidelines at the doses of 300 and 2000 mg/kg; their peripheral analgesic effect is studied using the Koster test at the therapeutic dose of 200 mg/kg and their sedative action is evaluated using Traction, Chimney, Hole-board, and Rotarod tests at the doses of 200 and 400 mg/kg. All synthesized molecules show no acute toxicity according to OECD Code 423 guidelines at doses ranging from 300 to 2000 mg/kg and do not cause any obesity or anorexia. Also, the results of the Koster test show that the studied compounds have an average analgesic effect at the dose of 200 mg/kg compared to acetylsalicylic acid. In addition, the elaborated compounds have shown a moderate sedative effect at the dose of 400 mg/kg, in comparison to 2-mercaptobenzimidazole (400 mg/kg) and Bromazepam (20 mg/kg). These compounds have no cataleptic and hypnotic effects on the central nervous system at the doses of 200 and 400 mg/kg. These results argue in favor of a possible integration of the most active salts tested in the pharmaceutical industry owing to their analgesic and sedative effects.

Synthesis and Pharmacological Valorization of Derivatives of 4-Phenyl-1,5-Benzodiazepin-2-One.

The objective of our work is to make a pharmacological study of molecules derived from 4-phenyl-1,5-benzodiazepin-2-one carrying long chains so that they have a structure similar to surfactants, with the benzodiazepine as a hydrophilic head and a carbon chain as a hydrophobic tail. First, we studied the acute toxicity of the above mentioned 4-phenyl-1,5-benzodiazepin-2-one derivatives. This study was conducted according to OECD 423 guidelines in female mice and revealed that these compounds are nontoxic. We then assessed the psychotropic effects of our products on the central nervous system (CNS). The results obtained show that 4-phenyl-1,5-benzodiazepin-2-one has no sedative effect at therapeutic doses of 100 and 200 mg/kg. On the other hand, its long-chain derivatives possess them. Moreover, all these products have no cataleptic and hypnotic effects at the doses studied. But at 100 mg/kg, these compounds all have the ability to significantly prolong the hypnotic effect of thiopental sodium.