Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

The research includes preparation of a new Schiff base from the condensation of sulfonic acid with 2-phthalaldehyde by dissolving (0.2 g, 0.346 mmole) of the ligand (L) in (10 ml) of absolute ethanol, then 0.06 g of potassium hydroxide (KOH) dissolved in 10 ml of distilled water added to it and reacting the product with some binary metal salts (Mn, Co, Ni, Cu, Cd, Zn, Pt, Hg). The biological study was conducted against two types of gram-positive and gram-negative bacteria, Staphylococcus. aureus and Escherichia coli, and the fungus Candida albicans was also used. All the prepared complexes showed higher activity against bacteria and fungi than the ligand for the free Schiff base. The total antioxidant content of the ligand and the c

This study includes the preparation of the ferrite nanoparticles Cu_xCe_0.3-XNi_0.7Fe₂O₄ (where: x = 0, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3) using the sol-gel (auto combustion) method, and citric acid was used as a fuel for combustion. The results of the tests conducted by X-ray diffraction (XRD), emitting-field scanning electron microscopy (FE-SEM), energy-dispersive X-ray analyzer (EDX), and Vibration Sample Magnetic Device (VSM) showed that the compound has a face-centered cubic structure, and the lattice constant is increased with increasing Cu ion. On the other hand, the compound has apparent porosity and spherical particles, and t

The design, synthesis, and characterization of a star shaped 2,4,6-tris-(4`-carboxyphenoxy)-1,3,5-triazine liquid crystalline with columnar discotic mesophase properties establish H-bond interactions with 3,5-dialkoxypyidine were reported. The structures of the synthesized compounds were actually determined by elementary analysis, and FT-IR, ¹HNMR, ¹³CNMR, and mass spectroscopy. The mesomorphic properties of these mesogens were examined using differential scanning calorimetry (DSC) and optical polarizing microscopy (OPM). The synthesized molecules exhibited enantiotropic hexagonal columnar liquid crystal, which depends for the H- bond complex in a 1:3 ratio.

A new four series of 2,2′-([1,1′- phenyl or biphenyl]-4,4′-diylbis(azanediyl)) bis(N′-((E)-1-(4-alkoxyphenyl) ethylidene) acetohydrazide) [V-XI]a,b and 1,1′-(2,2′-([1,1′- phenyl or biphenyl]-4,4′-diyl bis(azanediyl)) bis- (acetyl)) bis(3-(4-ethoxyphenyl)-1H-pyrazole-4-carbalde hyde) [XII-XVIII]a,b have been synthesized by varying terminal lateral alkoxy chain length (n = 1–3, 5–8), central linkage group (phenyl or biphenyl) and induced pyrazole heterocyclic ring in the main chain. The last two series were synthesized by the cyclization of substituted acetophenone hydrazones with Vilsmeier–Haack reagent (DMF/POCl3) to produce 4-formylpyrazole derivatives. The chemical structures of the synthesized compounds were examine

A new benzylidene derivative, namely N-benzylidene-5-phenyl-1,3,4-thiadiazol-2-amine (BPTA), has been synthesized and instrumentally confirmed with Elemental Analysis (CHN), Nuclear Magnetic Resonance (NMR), and Fourier Transform Infrared Spectroscopy (FT-IR). Titanium Dioxide (TiO2) nanoparticles (NPs) were synthesized and characterized by X-ray. The mutualistic complementary dependence of BPTA with TiO2 nanoparticles as anti-corrosive inhibitor on mild steel (MS) in 1.0 M hydrochloric acid has been tested at various concentrations and various temperatures. The methodological work was achieved by gravimetric measurement methods complemented with surface analysis. The synthesized inhibitor concentrations were 0.1 mM to 0.5 mM and the temper

A new ligand N-((4-(phenylamino) phenyl) carbamothioyl) acetamide (PCA) was synthesized by reaction of (4-amino di phenyl amine) with (acetyl isothiocyante) by using acetone as a solvent. The prepared ligand(PCA) has been characterization by elemental analysis (CHNS), infrared(FT-IR),electronic spectral (UV-Vis)&1H,13C- NMR spectra. Some Divalent Metal ion complexes of ligand (PCA) were prepared and spectroscopic studies by infrared(FT-IR), electronic spectral (UV-Vis), molar conductance, magnetic susceptibility and atomic absorption. The results measured showed the formula ofFall prepared complexes were [M (PCA)2 Cl2] (M+2 = Mn, Co, Ni, CU, Zn, Cd &Hg),the proposed geometrical structure for all complexes wereeoctahedral.