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.
The impact of a proposal for the curriculum dictated by some of the barriers to the development of motor skillsA. M. D. Huda Ibrahim RezoukiM. M. Susan Salim DawoodIs the childhood of the most important and most fertile stage of basic education because of their significant impact in building a base on which the stated origin of sound in the early stages older age because the baby at this stage be very vulnerability to environmental factors different surroundings in which to leave their mark on his life in the stages of life other.The Gymnastics of sports long-term training, which begins between the ages very early relative to the rest of other games to reach the stage of the tournament from the age of 13-17 years almost to the women, this a
... Show MoreAlthough its wide utilization in microbial cultures, the one factor-at-a-time method, failed to find the true optimum, this is due to the interaction between optimized parameters which is not taken into account. Therefore, in order to find the true optimum conditions, it is necessary to repeat the one factor-at-a-time method in many sequential experimental runs, which is extremely time-consuming and expensive for many variables. This work is an attempt to enhance bioactive yellow pigment production by Streptomyces thinghirensis based on a statistical design. The yellow pigment demonstrated inhibitory effects against Escherichia coli and Staphylococcus aureus and was characterized by UV-vis spectroscopy which showed lambda maximum of
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An experiment was conducted in pots under field conditions during fall seasons of 2017 and 2018. This study aimed to improve a weak growth of seedlings under salt stress in sorghum. Three factors were studied. 1st factor was three cultivars (Inqath, Rabeh, and Buhoth70). 2nd factor was seed priming (primed and unprimed seed). Seed were primed by soaking for 12 hours in a solution containing 300 + 70 mg L−1 of gibberellic (GA3) and salicylic (SA) acids, respectively. 3rd factor was irrigation with saline water (6, 9 and 12 dS m−1) resulting from dissolving sodium chloride in distilled water in addition to control treatment (distilled water). Randomized complete block design was used with four replications. In both seasons: the results sh
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Challenges facing the transition of traditional cities to smart: Studying the challenges faced by the transition of a traditional area such as Al-Kadhimiya city center to the smart style
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The aim of this research is to construct a three-dimensional maritime transport model to transport nonhomogeneous goods (k) and different transport modes (v) from their sources (i) to their destinations (j), while limiting the optimum quantities v ijk x to be transported at the lowest possible cost v ijk c and time v ijk t using the heuristic algorithm, Transport problems have been widely studied in computer science and process research and are one of the main problems of transport problems that are usually used to reduce the cost or times of transport of goods with a number of sources and a number of destinations and by means of transport to meet the conditions of supply and demand. Transport models are a key tool in logistics an
... Show MoreThe proposal of nonlinear models is one of the most important methods in time series analysis, which has a wide potential for predicting various phenomena, including physical, engineering and economic, by studying the characteristics of random disturbances in order to arrive at accurate predictions.
In this, the autoregressive model with exogenous variable was built using a threshold as the first method, using two proposed approaches that were used to determine the best cutting point of [the predictability forward (forecasting) and the predictability in the time series (prediction), through the threshold point indicator]. B-J seasonal models are used as a second method based on the principle of the two proposed approaches in dete
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