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.
Background: pregnancy as a systemic condition causes changes in the functioning of human body as a whole and specifically in the oral cavity and it also is considered as a stressful condition. These changes may favor the increase of oxidative stress. Aim: The aim of this study was to estimate the level of marker of oxidative stress (malondialdehyde) and antioxidant (uric acid) in saliva of pregnant compared to non-pregnant women and to assess the gingival health condition in both groups. Additionally, unstimulated salivary flow rate was determined in both groups. Subjects, materials and methods: The study group consisted of sixty pregnant women, they were divided into three equal groups according to trimester (20 pregnant women for each
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This paper investigates the experimental response of composite reinforced concrete with GFRP and steel I-sections under limited cycles of repeated load. The practical work included testing four beams. A reference beam, two composite beams with pultruded GFRP I-sections, and a composite beam with a steel I-beam were subjected to repeated loading. The repeated loading test started by loading gradually up to a maximum of 75% of the ultimate static failure load for five loading and unloading cycles. After that, the specimens were reloaded gradually until failure. All test specimens were tested under a three-point load. Experimental results showed that the ductility index increased for the composite beams relative to the reference specim
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In this research study failed Annunciation No. 10 for the fourth phase of the pressure of carbon dioxide of the company for Southern Fertilizers and repeated the failures more than once for the same gospel was a detailed study of the gospel included a series tests for properties Mechanical and Structural addition to the tests microscopic and scanning electron microscope shows m This study parameters and a failure Elal well as the existence of an old internal cracks in the metal of the Annunciation
The inhibitory action of four lactobacilli isolates Lactobacillus bulgaricus, L. acidophilus, L. plantarum and L. fermentum, isolated from four different samples; yoghurt, vinegar, saliva and vagina respectively, on Escherichia coli and Staphylococcus aureus adhesion to uroepithelial cells were investigated. Results showed that all Lactobacillus isolates or their supernatant were able to reduce the number of the uropathogens attached to uroepithelial cells. However, inhibition level of lactobacilli cells was higher than their supernatant. Nevertheless, the human indigenous lactobacilli (L. fermentum and L. plantarum) were more competitive than food lactobacilli (L. acidophilus and L. bulgaricus).
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The provision of openings in serviceable reinforced concrete beams may result in a substantial decline in the beam's capacity and integrity, indicating the necessity of opening strengthening. The present study investigates the experimental response of reinforced concrete T-beams with multiple web-strengthened openings disposed in shear span to static and impact loads. Fourteen RC T-beams were tested in two groups, each of seven beams. The first group was tested under static loading up to failure, while the second group was tested under repeated impact loading until the width of shear cracks reached 0.3 mm. The residual static strengths of the beams subjected to impact loading were then determined. The test variables considered were
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The current research aims to describe the level of responsiveness and awareness of the officials of the General Company for Construction Industries to the indicators of the blue market strategy of (1. reduction 2. exclusion 3. increase 4. innovation) and the degree of prioritization according to their importance as well as the differences in the responses of the sample investigated according to the personal variables. As a main tool in the collection of data from the sample, which consisted of(34) officers (Associate, Manager, Section Manager, Division Officer) in the company being investigated, and computed mean, standard deviations, percentage weights,and test (x2 ) based on the SPSS. The research reached the following
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The research was aimed to identify fruits morphological characteristics of 33 taxa belonging to the Lepidieae tribe from Brassicaceae. The characteristics of the fruit's general shape, apex shape, dimensions, colors, surface ornamentation, and beak were determined, the results indicated the importance of each of those characters in isolated species, In general, all the tribe's fruits were open capsule and short silicula. According to the dimensions of fruit, three species can be distinguished as a group with dimensions greater than 20mm, as in Brossardia, Coluteocarpus, and Didymophysa, and depending on the shape, it was possible to differentiate the species within this group, while the other species were less than 20 mm. in dimensi
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