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.
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To explore the potential for in vitro rapid regeneration of Spanish dagger (Yucca gloriosa 'Variegata'), different concentrations of 6-Benzyladenine (BA), 1-naphthaleneacetic acid (NAA) and combinations of both were evaluated for callus induction initiated on leaf and bud (terminal and axillary buds) explants using Murashige and Skoog (MS) medium. Callus response induction percentage, fresh weight, color and texture of the callus were assessed after 1.5 and 6.0 months in culture. The appropriate medium for callus initiation on leaf explants was MS medium supplemented with 6.0 mg/L NAA. A combination of 0.2 mg/L BA and 1.5 mg/L NAA also exhibited a remarkable callus induction on bud explants. Effect of thidiazuron (TDZ) addition to the cultu
... Show Moreformation constants for the conrdination of aniline pyridine dimethyl sulfoxide dimethyl formamide ethanol dimethylamine have been determined the cordination
The adsorption of hexavalent chromium by preparing activated carbon from date seeds with zinc chloride as chemical activator and granular date seeds was studied in a batch system. The characteristics of date seeds and prepared activated carbon (ZAC) were determined and found to have a surface area 500.01 m2/g and 1050.01 m2/g , respectively and iodine number of 485.78 mg/g and 1012.91 mg/g, respectively. The effects of PH value (2-12), initial sorbate concentration(50-450mg/L), adsorbent weight (0.004-0.036g) and contact time (30-150 min) on the adsorption process were studied . For Cr(VI) adsorption on ZAC, at 120 min time contact, pH solution 2 and 0.02 adsorbent weight will ach
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Electrical magnate was designed and constructed, the optimum Magnetic flux and the effect of time on the physical properties of the alkaline (magnetic water) produced from the bottled drinking water [the total dissolved solids (TDS) or the electrical conductivity, and pH] were studied, to simulate ZamZam water in Mekka Saudi Arabia. Also, the efficiency of magnetic field from this designed electrical magnate in decreasing the TDS of sea water (of 1500 ppm NaCl Content), to convert it to water suitable for irrigation (TDS<1000 ppm) was investigated in this work.The results show that the magnetic flux from our designed electrical magnate in the range of (0.013- 0.08) Tesla and 30 minut
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The research aimed to prepare an audit program focusing on the activities of municipal institutions related to the environmental dimension as one of the dimensions of sustainable development, and applying the program for the purpose of preparing an oversight report related to assessing the impact of the activities of municipal institutions on the environmental reality as the main channel through which municipal institutions contribute to achieving the part related to it. Among the requirements of sustainable development, the proposed program was prepared and applied to the institutions affiliated to the Directorate of Mu
... Show MoreThe current research aims to train students to take benefit of their studies to analyze and taste the artistic works as one of the most important components of the academic structure for students specializing in visual arts; then to activate this during training them the methods of teaching. Consequently, the capabilities of mind maps were employed as a tool that would be through freeing each student to analyze a model of artistic work and think about his analytical principles according to what he knows. Then, a start-up with a new stage revolves around the possibility of transforming this analysis into a teaching style by thinking about how the student would do. The same person who undertook the technical analysis should offer this work
... Show MoreThe researchers believe the problem of searching the scarcity or limited tests of time kinetic response led to scarcity or limited availability of experimental research in exercises codified within the training curriculum for the junior class, and therefore has been weakening this physical variable as an important episode in the development of the players physical capacities as well as the lack of measure for this variable within the defensive skills in general and the skill of the player movement defender in particular, and it represents the goal of research in the treatment of the above through the construction and rationing test to measure the kinetic response to the movement of the player defender basketball junior time. Chosen as the r
... Show MoreBackground: One of the major problems in endodontics is micro-leakage of root canal fillings which might contribute to the failure of endodontic treatment. To avoid this problem, a variety of sealers have been tested. The objective of this, in vitro, study was to evaluate the shear bond strength of four resin based sealers (AH plus, silver free AH26, RealSeal SE and Perma Evolution permanent root canal filling material) to dentin. Materials and Methods: Forty non-carious extracted lower premolars were used. The 2mm of the occlusal surfaces of teeth were sectioned, to expose the dentin surface. The exposed dentin surfaces of teeth were washed with 5ml of 2.5% NaOCl solution followed by 5ml of 17 % EDTA then rinsed by deionized water to remov
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Abstract:
We can notice cluster data in social, health and behavioral sciences, so this type of data have a link between its observations and we can express these clusters through the relationship between measurements on units within the same group.
In this research, I estimate the reliability function of cluster function by using the seemingly unrelate
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