Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
This study aimed to determine the effect of green bismuth oxide (BiO) NPs against multidrug-resistant (MDR) Pseudomonas aeruginosa (P. aeruginosa) from wound infections. Among 450 wound samples collected from patients admitted to the hospital, 200 P. aeruginosa isolates were identified. MDR strains of P. aeruginosa were detected by disc diffusion method. BiO NPs were synthesized using wild Bacillus subtilis (B. subtilis) strain and infrared spectroscopy, X-ray diffraction and scanning electron microscopy techniques. The antibacterial effect of the NPs compared to antibiotics against MDR strains was evaluated using a standard disk diffusion method. BiO NPs were synthesized at 0.005 M concentration of solution. According to the SEM im
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Background: Bone defect healing is a multidimensional procedure with an overlapping timeline that involves the regeneration of bone tissue. Due to bone's ability to regenerate, the vast majority of bone abnormalities can be restored intuitively under the right physiological conditions. The goal of this study is to examine the immunohistochemistry of bone sialoprotein in order to determine the effect of local application of bone sialoprotein on the healing of a rat tibia generated bone defect. Materials and Methods: In this experiment, 48 albino male rats weighing 300-400 grams and aged 6-8 months will be employed under controlled temperature, drinking, and food consumption settings. The animals will be subjected to a surgical procedure o
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Titanium oxide nanoparticles-modified smectite (SMC-nTiO2) as a low-cost adsorbent was investigated for the removal of Rhodamine B (RhB) from aqueous solutions. The adsorbents (SMC and SMC-nTiO2) were characterized by scanning electron microscopy, Fourier transforms infrared spectroscopy, and energy-dispersive X-ray spectroscopy. The effects of various parameters like contact time, adsorbent weight, pH, and temperatures were examined. Three kinetic equations (pseudo-first-order (PFO), pseudo-second-order (PSO), and intra-particle diffusion) were used to evaluate the experimental kinetic of the data and the results showed that the adsorption process is in line with the PSO kinetic model. Adsorption equilibrium isotherms were modeled using La
... Show MoreOrganohalosilanes conslitute an important subject ١٦؛ the chemistry oforganosilicon compound؛. Being starting materials and intermediates in the synthesis of a large number of various compounds so it is very important to get such materials in its highest purity ,but the separation of rathylchlorosilanes was still a big^oblem, duet^the great similarity in their physical and chemical properties, making its analysing verydifficult, ^or this reason tteir must be a good method o^e^r^iondealing^ththe^compounds, gas- liquid chromatography proved that it was the best, specially when (m- nitrotoluene) was used as a stationary liquid phase, it gave a complete separation and a good statistical results
thin films of se:2.5% as were deposited on a glass substates by thermal coevaporation techniqi=ue under high vacuum at different thikness
This study illustrates the impact of non-thermal plasma (Cold Atmospheric Plasma CAP) on the lipids blood, the study in vivo. The lipids are (cholesterol, HDL-Cholesterol, LDL-Cholesterol and triglyceride) are tested. (FE-DBD) scheme of probe diameter 4cm is used for this purpose, and the output voltage ranged from (0-20) kV with variable frequency (0-30) kHz. The effect of non-thermal atmospheric plasma on lipids were studied with different exposure durations (20,30) sec. As a result, the longer plasma exposure duration decreases more lipids in blood.
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Coconut milk is considered as a natural drink that enhances the immunity and it is enriched by calcium, iron, magnesium and vitamin (C) and it is also safe drink for kids and bacterial anti-oxdant, and it may be used in the natural juices instead of the whole milk (cow milk) which is added to some juices. This study aimed to determine the nutritrnal value and the sensory evaluation properties of the natural orange juice enriched by canned coconut milk &nb
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