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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The research deals with the topic of (formal formation and its semantic projections in the design interior spaces of daily newspapers buildings) including the research problem summarized by the following question: (does the formal formation do a semantic role in the design of the interior spaces?). The research objective has been evident in discovering strong and weak points in the formal formations and their semantic projections in the design of the interior spaces for the daily newspapers buildings, reaching at the best design foundations, and shedding light on the cognitive and scientific importance of the research, and the objective, temporal and spatial limits in addition to identifying the terms. The theoretical framework includes
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Asthma is a chronic inflammatory disease of airways mediated by T-helper 2 (Th2) cells involving complex signaling pathways. Although resveratrol has previously been shown to attenuate allergic asthma, the role of miRNA in this process has not been studied. We investigated the effect of resveratrol on ovalbumin-induced experimental allergic asthma in mice. To that end, BALB/c mice were immunized with ovalbumin (OVA) intraperitoneally followed by oral gavage of vehicle (OVA-veh) or resveratrol (100 mg/kg body) (OVA-res). On day 7, the experimental groups received intranasal challenge of OVA followed by 7 days of additional oral gavage of vehicle or resveratrol. At day 15, all mice were euthanized and bronchioalveolar fluid (BALF), se
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This cross-sectional, questionnaire-based study evaluated the knowledge, attitude and practice towards breast cancer and breast self-examination [BSE] among 387 [302 females and 85 males] educated Iraqis affiliated to 2 Iraqi universities. The participants were categorized into 3 occupations: student [71.3%], teaching staff [10.3%] and administrative staff [18.3%]. About half of the participants had a low knowledge score [< 50%]; only 14.3% were graded as [Good] and above. Almost 75% of the participants believed that the best way to control breast cancer was through early detection and other possible preventive measures. Most participants [90.9%] had heard of BSE, the main source of informatio
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The research utilizes data produced by the Local Urban Management Directorate in Najaf and the imagery data from the Landsat 9 satellite, after being processed by the GIS tool. The research follows a descriptive and analytical approach; we integrated the Markov chain analysis and the cellular automation approach to predict transformations in city structure as a result of changes in land utilization. The research also aims to identify approaches to detect post-classification transformations in order to determine changes in land utilization. To predict the future land utilization in the city of Kufa, and to evaluate data accuracy, we used the Kappa Indicator to determine the potential applicability of the probability matrix that resulted from
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The behavior corrosion inhibition of aluminum alloy (Al6061) in acidic (0.1 M HCl) and saline (3.5% NaCl) solutions was investigated in the absence and the presence of expired diclofenac sodium drug (DSD) as a corrosion inhibitor. The influence of temperature and was studied using electrochemical techniques. In addition, scanning electron microscopy (SEM) was used to study the surface morphology. The results showed that DSD acted as a powerful inhibitor in acidic solutions, while a moderate influence was observed with saline one. Maximum inhibition efficiency was 99.99 and 83.32% in acidic and saline solutions at 150 ppm of DSD, respectively. Corrosion current density that obtained using electrochemical technique was increased with temperat
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ABSTRACT
The researcher seeks to shed light on the relationship analysis and the impact between organizational values in all its dimensions (Administration Management, Mission, relationship management, environmental management) and strategic performance (financial perspective, customer perspective, the perspective of internal processes, learning and development) in the presidency of Two Universities of Baghdad & Al-Nahrain, it has been formulating three hypotheses for this purpose.
The main research problem has been the following question: Is there a relationship and the impact of bet
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