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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A chemical study was carried out to evaluate the efficiency of the liver enzyme concertation and uric acid level and its antagonists in the serum of the professors exposed to chemicals in the laboratories of the University of Samarra and their comparison with the healthy people. The research included 25 samples of the exposed professors and 20 samples as a group of officers.
The results of the current study showed a significant increase in the level of AST, ALT in the serum of professors exposed to chemicals compared to healthy people. The results showed no significant increase in
... Show MoreThe study was conducted to estimate the economic losses caused by insect mole cricket Gryllotalpa gryllotalpa on some agricultural crops and Potato tubers in collage of Agriculture- Abu Ghraib season 2012-2013. Study showed Mole cricket caused percentage of infestation in spring potato tubers variety Luciana reached to 11.61% and the percentage of loss in weight of tubers reached 18.88%. The study showed that addition of animal manure (organic fertilizer) to the soil when planting potatoes in the autumn increased the incidence of infestation and the number of tunnels caused by mole cricket which led to from increased economic losses. When matured potato tubers were left for a longer period in the soil percentage of infestation by mole cr
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In this research was conducted to provide a product to analyze the performance sensor fiber optic used to measure and feel the intensity of the electric field results showed obtained that use sensor long gives reactive high electric field strength and a high value for allergic sensor, but that is at the expense of reducing the intensity of the electric field that is detected
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The study is aimed at social support to the students of the College of Education for women (The research sample) and measuring the quality of life at students of the College of Education for women (The research sample) And to identify the relationship between social support and quality of life of students of the College Education for Women and research sample consisted of 200 students The adoption of the resolution as a tool for data collection and the most important results of the search results that the students of the College Education for Women have social support. In other words, parents and friends are supporting the students. The students have the quality of life any positive meaning to life and that when a person has a quality of
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