Synthesis and crystal structures of two 1H-benzo[d]imidazole derivatives: DFT and anticorrosion studies, and Hirshfeld surface analysis.

The title benzimidazole compounds, namely, 2-(4-methoxynaphthalen-1-yl)-1H-benzo[d]imidazole, CHNO (I) and 2-(4-methoxynaphthalen-1-yl)-1-[(4-methoxynaphthalen-1-yl)methyl]-1H-benzo[d]imidazole ethanol monosolvate, CHNO·CHO (II), were synthesized by the condensation reaction of benzene-1,2-diamine with 4-methoxynaphthalene-1-carbaldehyde in the ratios 1:1 and 1:2, respectively. In I, the mean plane of the naphthalene ring system is inclined to that of the benzimidazole ring by 39.22 (8)°, while in II, the corresponding dihedral angle is 64.

Biomimetic Hydroxyapatite Crystals Growth on Phosphorylated Chitosan Films by In Vitro Mineralization Used as Dental Substitute Materials.

Chitosan (CS) films exhibit great potential as a substrate for the in vitro mineralization process. In this study, to mimic the formation of nanohydroxyapatite (HAP) as natural tissue, CS films coated with a porous calcium phosphate were investigated using scanning electron microscopy (SEM), Energy dispersive X-ray spectroscopy (EDX), Fourier transforms infrared spectroscopy (FTIR), X-ray diffractometry (XRD) and X-ray photoelectron spectroscopy (XPS). Calcium phosphate coating deposited on phosphorylated derivatives of CS was obtained by a process based on phosphorylation, Ca(OH) treatment and artificial saliva solution (ASS) immersion.

Synthesis, characterization, DFT, antioxidant, antibacterial, pharmacokinetics and inhibition of SARS-CoV-2 main protease of some heterocyclic hydrazones.

Three hydrazone derivatives have been synthesized using condensation reaction of 4-hydrazinylbenzoic acid with three aromatic aldehydes namely: thiophene-2-carbaldehyde, thiophene-3-carbaldehyde and 2-furaldehyde in ethanol at 78 °C reflux. The synthesized molecules have been characterized using spectroscopic and physicochemical methods including UV-Vis, IR, H NMR, C NMR, N NMR and melting point determination. Optimized molecular structures, UV-Vis and IR spectra modeling, the reactivity, the stability and some quantum chemical parameters of the synthesized molecules were modeled utilizing density functional theory (DFT).