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.
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
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Education is the most powerful and important weapon in fighting poverty and unemployment because it provides students with new skills that appropriate the new market requirements and fair distribution of natural resources. It also transfers knowledge, skills, and ethics over generations. Education aims to create effective leaders who go under training and rehabilitation process, create a new human and instill faith, generate the creativity and innovation, and keep abreast with scientific process, updating curriculum, and finally, applying the technical education
Abstract Objective: The study aimed to assess the factors contributes of patient with bladder cancer and to find out the relationship between the factors of bladder cancer with certain variable. Methodology: A descriptive study to assessment of factors that contribute to bladder cancer that was carried out Al-Karama teaching hospital, Al-Kendy teaching hospital, Specialty Surgery teaching hospital and Al-Yarmok teaching hospital for the period of November 2003 to August 2004. A purposive (non-probability) sample of (100) patients with bladder cancer. An assessment from was constructed for the purpose of the st
The estimation of the amounts of Surface runoff resulting from rainfall in the water basins is of great importance in water resources management. The study area (Bahr Al-Najaf) is located on the western edge of the plateau and the southwestern part of the city center of Najaf, with an area of 2729.4 (km2). The soil and water assessment tool (SWAT) with ArcGIS software was used to simulate the runoff coming from the three main valleys (Kharr (A and B)), Shoaib Al-Rahimawi, and Maleh), that contribute the flow to the study area. The results of the model showed that the SWAT software was successfully simulating the flow conditions based on the coefficient of determination (R2), the Nash coefficient (NS
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the mental image is so important in human life as one of the major standers for his trends and behavior, and as the human nature requires to interest in things based on how much it’s close to and how much it effects on his interest, So the neighborhood countries was one of the topics that occupied the attention of the Iraqi individual and pushed him to form perceptions of them based on the cultural heritage and the historical relations of Iraq with these countries as well as the actions of neighboring countries on Iraq and the resulting effects on the course of events. the mental image is so important in human life as one of the major standers for his trends and behavior, and as the human nature requires to interest in things bas
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This research aimed to develop a simulation traffic model for an urban street with heterogeneous traffic capable of analyzing different types of vehicles of static and dynamic characteristics based on trajectory analysis that demonstrated psychophysical driver behavior. The base developed model for urban traffic was performed based on the collected field data for the major urban street in Baghdad city. The parameter; CC1 minimum headway (represented the speed-dependent of the safety distance from stop line that the driver desired) justified in the range from (2.86sec) to (2.17 sec) indicated a good match to reflect the actual traffic behavior for urban traffic streets. A good indication of the convergence between simulat
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The process of self-assessment plays a key role in achieving quality educational institutions (college, department or program academic particular), because the assessment process provides reviews of the effectiveness of the criteria used in the enterprise, especially in the field of teaching and learning, and is result self-assessment providing self-assessment report. The self- assessment can be performed at different levels (college, academic department, Master, Ph.D. program, or courses). The importance of the research focused on to provide a measure of self-assessment helps profile officials in the implementation of the assessment process are clear and precise and fast, and to provide them to measure the availability requireme
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Abstract:
Most of the studies on this subject, small industrial projects, by researchers and scholars in the economic field show the great and increasing importance of doing this kind of projects, the extent of which can be determined by the contribution of these projects to indicators and macroeconomic and sectorial variables. So this research aims to show the extent of the economic contribution of projects in selected international experiences and in the Iraqi economy. As international experiences have provided the opportunity for the progress and growth of small projects in their economies, which led to an increase in the contribution of these projects in the recruitment of economically active manpower, in added
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The Yemen Kings and gaverners allered notable services to the pilgrims, who
were in their way to perform the pilgrimage to Mecca. Among them Al-Hysen Ibn
Salama (dead 384, Aih). The governer of Al- Zeadiea state, who concern about
pilgrimage route from its beginning at Hudrumot to its end at Mecca Al Makruma, the
distant was estimated by 60th days to pass the way he also eastablished asystem of
water “artesian wells” as long as the pilgrimage way also setting up large Mosqeses
and Marking out the way of the caravans of pilgrimage to save these caravans from
lossing the right way, he setting up under ground water chanal started from Arafat to
holy Mecca in order to ensure water supplies for the erea. This proje