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.
In this work, an experimental research on a low voltage DC magnetron plasma sputtering (0-650) volt is used for coating gold on a glass substrate at a constant pressure of argon gas 0.2 mbar and deposition time of 30 seconds. We focused on the effects of operating conditions for the system such as, electrode separation and sputtering current on coated samples under the influence of magnetic flux. Electron temperature and electrons and ions densities are determined by a cylindrical single Langmuir probe. The results show the sensitivity of electrode separation lead to change the plasma parameters. Furthermore, the surface morphology of gold coated samples at different electrode separation and sputtering current were studied by atomic forc
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The aim of this research is to evaluate the effect of glucose and sodium chloride on biofilm formation by bacteria causing wound infection. For this purpose, 1% and 2% concentration of each of glucose and sodium chloride were used to test the biofilm formation potential of Staphylococcus aureus and Pseudomonas aeruginosa, which were the most common abundant bacteria that cause infection by biofilm. Each of the concentrations was kept in contact with the pathogenic bacteria for 24 hours. After the period of incubation, the concentration of 1% of glucose enhanced moderate biofilm formation capacity for (66% and 80%) on both bacteria respectively. The concentration of 2% glucose, on the other hand, led to a weak biofilm fo
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(1)
Transparency considered being one of the modern administrational terms which started to be largely used in the last period, because of its political, economical, social and cultural dimensions. As well as, its administrational dimension that helps to create a work environment marked by order and flawless from wrong practices and Transparency provides credibility to the sides that pursue it in their practices, till it became a mean of distinction. The choice of the subject of the research ((Transparency and its effect on Level of Job satisfactions of Workers in General Insurance company)), which aims to measure the effect of Transparency in Level of Job satisfactions of Workers in Insurance company. Came in the time when many countries te
... Show MoreTwo different approaches, univariate and multivariate (simplex method), have been used to obtain the optimum conditions for the quantitative Spectrophotometric determination of Eu3+ using Solochrome violet RS (3-Hydroxy-4-(2-hydroxy phenyl azo) naphthalene -1sulfonic acid) (SVRS) as a chromogenic reagent. The investigation shows that Eu3+ ion forms a wine-red complex with SVRS in alkaline buffer solution having a maximum absorbance at 464 nm against reagent blank. Calibration graphs obtained under univariate and simplex were found to be linear in the range of (0.30-8.0) µg/ml with detection limit 0.061µg/ml and molar absorptivity of 9877.66 L/mol.cm and (0.40-10.0)µg/ml with
... Show MoreIn this study, the effect of the combination of micro steel fibers and additives (calcium hydroxide and sodium carbonate) on the size of cracks formation and healing them were investigated. This study aims to apply the use of self-healing phenomenon to repair cracks and to enhance the service life of the concrete structures. Micro steel fibers straight type were used in this research with 0.2% and 0.4% by volume of concrete. A weight of 20 and 30 kg/m3 of Ca(OH)2 and 2 and 3 kg/m3 of Na2CO3 were used as a partial cement replacement. The results confirm that the concrete cracks were significantly self-healed up to 30 days re-curing. Cracks width up to 0.2 mm were comp
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Faces of the individual in his life many stressful events, which includes expertise undesirable, and events may involve a lot of sources of tension and the risk factors and threats in all areas of life, and this would make the stressful events play a role in the genesis of many diseases physical.
The high blood pressure is one of the most Actual manifestations of mental stress in the present scale physical disorders which may frequently in men relative to women, which may be caused by spasms in the blood vessels.
Abstract- Plasma parameters in a planar dc-sputtering discharge in argon were measured by cylindrical electrostatic probe (Langmuir probe).Electron density, electron temperature, floating potential, and space potential were monitored as a function of working discharge pressure. Electrostatic probe and supporting circuit were described and used to plot the current – voltage characteristics. Plasma properties were inferred from the current-voltage characteristics of a single probe positioned at the inter-cathode space. Typical values are in the range of (10-16 -10-17) m-3 and (2.93 – 5.3) eV for the electron density and the electron temperature respectively.
In this study, new heterocyclic compounds were synthesized through the cyclization reactions of o-phenylenediamine (1) with various organic reagents. Benzodiazepine derivatives (2-4) were obtained by reaction of (1) with ethylacetoacetate, malonic acid and acetyl acetone.Treatment of compound (1) with chloroacetamide, chloroacetic acid, p-bromophenacyl bromide and oxalic acid dihydrate afforded quinoxaline derivatives (5-8), respectively. Reaction of compound (1) with benzoic acid, piperonal, cyclohexanone and carbon disulfide resulted in the formation of compounds (9-12), respectively. Finally, reaction of compound (12) with chloroacetic acid in the presence of potassium hydroxide produced compound (13).
In the present paper, the features of democratization of vocabulary in the language of mass media are tackled. Particularly, the functions of this phenomenon in the context of language as an ontological reality are analysed. As well, the growing role of the language of the media, and the language of politics as an integral part pertaining to it, is noted. Further, attention is paid to the excessive saturation of the language of the media along with the literary language, by means of evaluation which may include negative results.
In this concern, scholars had different views, specifically in relation to the use of colloquial vocabulary along with some vernacular profess
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