Investigation of the reaction mechanism and kinetics of production of anhydrous sodium metaborate (NaBO2) by a solid-state reaction

In this study, the solid-state reaction mechanism and kinetics were investigated for production of anhydrous sodium metaborate (NaBO₂), an industrially and technologically important boron compound. To assess the kinetics of solid-state production of NaBO₂, the chemical reaction between borax (Na₂B₄O₇) and sodium hydroxide (NaOH) was investigated by use of the thermal analysis techniques thermogravimetry (TG) and differential thermal analysis (DTA). DTA curves obtained under non-isothermal conditions at different heating rates (5, 10 and 20 °C/min), revealed five endothermic peaks corresponding to five solid-state reactions occurring at 70, 130, 295, 463, and 595 °C. The stages of the solid-state reaction used for production NaBO₂ were also analyzed by XRD, which showed that at 70 and 130 °C, Na₂B₄O₇ and NaOH particles contacted between the grains, and diffusion was initiated at the interface. However, there was not yet any observable formation of NaBO₂. Formation of NaBO₂ was initiated and sustained from 295 to 463 °C, and then completed at 595 °C; the product was anhydrous NaBO₂. Activation energies (E _a) of the solid-state reactions were calculated from the weight loss based on the Arrhenius model; it was found that in the initial stages of the solid-state reaction E _a values were lower than in the last three steps.     

The uranium recovery from aqueous solutions using amidoxime modified cellulose derivatives. IV. Recovery of uranium by amidoximated hydroxypropyl methylcellulose

Amidoxime modified hydroxypropyl methylcellulose (HPMC) films (HPMC-g-AO) were used for the recovery of uranium from aqueous solutions by a complexation process. The adsorption experiments were carried out by immersion of a certain amount of films in UO₂ ²⁺ solutions (resultant pH 4.1) ranging in concentration from 100 to 1,000 ppm. The effect of temperature (25–50 °C) on the adsorption capacity of HPMC-g-AO was investigated at the optimized time. The adsorption kinetics and the thermodynamics as well as the adsorption capacity of HPMC-g-AO films were investigated. The adsorption capacity was found as 765 mg UO₂ ²⁺/g dry film. The kinetic and the thermodynamic parameters (i.e. activation energy, enthalpy, entropy and Gibbs free energy) for the interaction of UO₂ ²⁺ with HPMC-g-AO were calculated based on known basic relations. The results showed that adsorption occurred through strong electrostatic interactions with an enthalpy of ?36.5 kJ/mol. The desorption of UO₂ ²⁺ were investigated using different desorption agents such as EDTA, HCl, NaHCO₃, and NaOH. After the 2 weeks treatment period, the highest desorption yield were found as 23 % with NaHCO₃.     

Metallo Phthalocyanines bearing 2‐Isopropyl‐6‐methylpyrimidin‐4‐yloxy Substituents: Synthesis,Characterization, Aggregation Behavior,Antioxidant and Antibacterial Activity,and Electronic Properties

A novel phthalonitrile derivative bearing 2‐isopropyl‐6‐methylpyrimidin‐4‐yloxy substituents at peripheral positions was synthesized by a nucleophilic substitution reaction. Metallophthalocyanines were obtained from the reaction of the novel phthalonitrile with metal Zn, Cu, Co, and Ni salts. The characterization of the compounds was performed using elemental analysis as well as UV/Vis, FT‐IR, and ¹H‐NMR spectroscopy. The aggregation behaviors of phthalocyanine complexes were also investigated. These metallophthalocyanines do not show any aggregation behavior between 10^–4–10^–6 M concentration range in THF. The antioxidant activities of the synthesized compounds were evaluated using three different tests: 2, 2‐diphenyl‐1‐picrylhydrazyl (DPPH) radical scavenging, metal chelating activity, and reducing power assays. All the compounds exhibited various antioxidant activities. In addition, antimicrobial activity of the compounds was tested over four gram positive and two gram negative bacteria. Moreover, the ground‐state geometries of the complexes were optimized using density functional theory (DFT) methods at B3LYP/6‐31G(d, p) level in order to obtain information about the 3D arrangements and electronic structure.     

Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study

This work deals with certain parabanic acid (PA) derivatives because they possess great calculated density (>1.8 g · cm^–3) and high content of nitrogen (26 %). Computed ballistic properties of eight different parabanic acid derivatives are presented. The structures were optimized at the B3LYP/6‐31G(d, p) level. The calculated data for PA are found to be compatible with the experimental X‐ray data. The detonation performance analyses were done using empirical Kamlet‐Jacobs equations. Additionally, detonation products were assigned and power index were calculated. All the compounds considered are powerful candidates for high energy materials.     

Electronic structure,novel synthesis,and O—H...O and C—H...O interactions in two 6‐oxopiperidine‐2‐carboxylic acid derivatives

Molecules of (S)‐6‐oxo‐1‐(thiophen‐2‐ylmethyl)piperidine‐2‐carboxylic acid, C₁₁H₁₃NO₃S, crystallize as single enantiomers in the space group P2₁ and the thiophene ring is disordered over two positions, while (S)‐6‐oxo‐1‐(thiophen‐3‐ylmethyl)piperidine‐2‐carboxylic acid, C₁₁H₁₃NO₃S, crystallizes as a single enantiomer in the space group P2₁2₁2₁. Their absolute configurations were confirmed by anomalous dispersion effects in diffraction measurements on the crystals. The molecules of each compound are linked by a combination of strong O—H...O hydrogen bonds and weak C—H...O interactions, resulting in two‐ and three‐dimensional networks, respectively, in the crystal structures.     

Corrosion prevention of mild steel in acidic medium by 2-Pyrrolidin-1-yl-1,3-thiazole-5-carboxylic acid: Theoretical and experimental approach

The inhibition efficiency of 2-Pyrrolidin-1-yl-1,3-thiazole-5-carboxylic acid (PTCA) against mild steel (MS) corrosion was investigated in acidic solution by using quantum chemical calculations based on Density Functional Theory (DFT) method and electrochemical measurements. The electrochemical impedance spectroscopy (EIS), potentiodynamic, potential zero charge (pzc) analysis and electrochemical noise (EN) measurements at various concentrations (from 0.1 to 10 mM) and immersion times were utilized in experimental part. The surface analysis was achieved scanning electron microscope (SEM) and contact angle measurements in the absence and presence of 10 mM PTCA. According to DFT results, PTCA exhibited 3.737 eV band gap and 8.130 Debye dipole moment which were a signal of potentially convenient corrosion inhibitor properties. PTCA has a remarkable corrosion inhibition capability to mild steel, which inhibited both anodic and cathodic corrosion rates, relying on it's physically adsorption on the metal solution interface and protection ability was increased with increasing PTCA concentration. The obtained adsorption equilibrium constant was 11.11 × 10³ M^-1 and calculated standard free energy of adsorption was ?33.03 kJ mol^?1. The determined activation energy values were 55.58 kJ mol^?1 and 96.86 kJ mol^?1 in 0.5 M HCl in the absence and presence of 10 mM PTCA, respectively. PTCA demonstrated a strong inhibition efficiency of 98.3%, after 168 h immersion, according to the EIS results. As a consequently, we recommend that PTCA is a convenient inhibitor in 0.1 M HCl for mild steel protection against corrosion.     

Asymmetrically tetra-substituted phthalocyanine derivatives: synthesis,photophysical and photochemical properties

Transition Metal Chemistry - The syntheses of highly soluble asymmetrically substituted metal free and zinc phthalocyanine derivatives bearing three 4-(4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy) and...     

Development of a Diamond Nanoparticles-based Nanosensor for Detection and Determination of Antiviral Drug Favipiravir

This study developed a nanosensor for the detection and determination of favipiravir, a presumed drug that has potential therapeutic efficacy in treating COVID-19 patients, from tablets and serum samples. This nanosensor was obtained by adding the optimum amount of diamond nanoparticles into carbon paste. For the determination of favipiravir adsorptive stripping differential pulse (AdSDPV) and adsorptive stripping square wave voltammetry (AdSSWV) were used. Limit of detection values were found as 4.83×10⁻⁹ M and 2.44×10⁻⁷ M for bulk and 5.18×10⁻⁸ M and 4.38×10⁻⁸ M for serum samples using AdSDPV and AdSSWV, respectively. Recovery studies made of the tablet and serum produced satisfactory results.     

Multi‐crystalline silicon solar cells with metal‐assisted nano‐texturing using HNO3 as hole injection agent

In this study, metal‐assisted etching (MAE) with nitric acid (HNO₃) as a hole injecting agent has been employed to texture multi‐crystalline silicon wafers. It was previously proven that addition of HNO₃ enabled control of surface texturing so as to form nano‐cone shaped structures rather than nanowires. The process parameters optimized for optically efficient texturing have been applied to multi‐crystalline wafers. Fabrication of p‐type Al:BSF cells have been carried out on textured samples with thermal SiO₂/PECVD‐SiN_x stack passivation and screen printed metallization. Firing process has been optimized in order to obtain the best contact formation. Finally, j_sc enhancement of 0.9 mA/cm² and 0.6% absolute increase in the efficiency have been achieved. This proves that the optimized MAE texture process can be successfully used in multi‐crystalline wafer texturing with standard passivation methods.

J –V curves and SEM images of the nano and iso‐textured samples. j_sc enhancement of 0.9 mA/cm² together with 0.6% absolute efficiency gain was observed on nano‐textured samples.     

Synthesis and characterization of novel hybrid compounds containing coumarin and benzodiazepine rings based on dye

Coumarin derivatives, one of the organic fluorescent materials, are widely applied in many areas such as laser dyes, organic light emitting diodes (OLED), pharmaceuticals and bio/chemosensors, with the advantages of the large conjugated system and planar structure. In the coumarin analogs, which are polarity sensitive fluorophores, a shift to the red zone is observed in the case of π expansion at 3-positions and electron donor groups at 7-positions. The present article reports the synthesis of novel hybrid compounds ( CD1-CD8 ) containing coumarin and benzodiazepine rings using ethyl 3-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)-3-oxopropanoate reagent and 1,2-diaminobenzene derivatives under optimized reaction conditions with PTSA catalyst. The structures of target compounds synthesized were characterized by FTIR, ¹HNMR, ¹³CNMR, HRMS and UV–Vis spectra. The effects of electron withdrawing and electron donor groups in the cyclocondensation reaction that takes place as regioselective were evaluated in detail. The substituent effects were investigated for n-π* and π-π* electronic transitions in UV–Vis Spectroscopy.