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.
Background and objectives: This study aimed at testing the effect of plastic sleeve or barrier, used to cover the guide of the light cure unit to prevent cross-infection, on the shear bond strength and site of bond failure of stainless steel and ceramic orthodontic brackets. Materials and methods: Forty orthodontic brackets; twenty stainless steel and twenty ceramic brackets bonded to forty extracted human maxillary first premolars using light cure adhesive cured with and without the use of a protective plastic barrier on the guide. Comparing the effect of this barrier on the shear bond strength and adhesive remnant index was performed using an independent t-test and Chi-square test. Results: The protective barrier had decreased the shear b
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Government-sponsored projects in Iraq significantly improve the economic situation and provide services but face high rates of troubling blocks. This work aims to identify indicative factors of the Troubled Project using periodic health check reports based on a literature review and interviews with Iraqi experts. As a result, a questionnaire was prepared that included four sections. The first is personal information; the second section is information about knowing the level of institutions’ implementation of project management through prepared documents. The third section is about indicative factors for the project's trouble, including 25 workers; the fourth section is about the questions in the periodic reports to che
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This research aims to investigate the effect of four types of nanomaterial on the Marshall properties and durability of warm mix asphalt (WMA). These types are; nano silica(NS), nano carbonate calcium (NCC), nano clay(NC), and nanoplatelets (NP). For each type of Nanomaterial, three contents are tried as following; NS(1%, 3%, and 5%), NCC(2%, 4%, and 6%), NC(3%, 5%, and 7%), and NP (2%, 4%, and 6%) by weight of asphalt cement. Following Marhsall mix design method, the optimum asphalt cement content is determined, thereafter the optimum dosage for each nanomaterial is obtained based on the highest Marshall stability value. The durability of the control mix (no nanomaterial) and modified mixtures have been compared based on moisture damage, r
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The study of Mars's ionosphere was made by investigating the measurements of the electron density (Ne) depending of the variation of the solar activities through different local time, different seasons, and different altitudes. The datasets has been taken from MARSIS on board the Mars Express spacecraft, the investigation for the solar indices and the electron density (Ne) have been made for two period of time depending on the strength of the geomagnetic storms, the first one was taken when the geomagnetic storms was low as in years (1998 & 2005), the data was chosen for three seasons of these years, Winter (December), Summer (June) and Spring (April). The second period was taken for the years (2001 & 2002) when the geomagnetic s
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(III) and tin (IV) of the general formula M(cate)L"]X, [where:M= Sb, X= آ 0; آ M=Sn, آ X= آ Cl; آ cate=catechol; آ n=l, آ L=aniline, آ n=2, آ L=mآ bromo-aniline, n=3, L=p-bromoaniline] were prepared by the reaction of equimolar amount of [(cate)MCln], [where n=l آ or 2] with Nآ arylsalicylaldimines HOC6H4CH=NC6Hs (HL1آ , HOC6H4CH= NC6H4
Background: lymph nodes involvement is the most common presentation of abdominal lymphoma; their diagnosis is based on variety of imaging modalities, histopathology of different areas of involvement and stage of the disease.
Objective: to compare the value of abdominal ultrasound (US) and computed tomography (CT) scan in already diagnosed cases of lymphoma and evaluation of lymph nodes and splenic involvement in patients with proved lymphoma.
Patients and methods: thirty patients with lymphoma were gathered from hematological unit in Baghdad teaching hospital retrospectively depending on their histopathology that revealed either Hodgkin lymphoma (HL) or non-Hodgkin lymphoma (NHL) and they were examined by ultrasound and CT scan of
In this paper, the performance of a silicon cell with a Fresnel lens (FL) for building a solar photovoltaic concentrator system was evaluated; the solar concentrator is a Fresnel lens, which is a point concentrator made of polymethyl-methacrylate (PMMA) as a thin lens for the optics system.
As the radiation from the sun on the solar cell is concentrated to the levels of solar radiation of 750, 1300, 1930, 2600, 4250, 7250, and 10500) W/m2, the work was conducted at the midday in summer weather conditions, with ambient temperatures ranging 40-45 °C. The evaluation was performed in three cases; each case was conducted in succession. The performance of the cell was evaluated first wit
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This paper deals with the process of evaluating the performance of agricultural activity in Iraq and in particular the agricultural initiative launched by Prime Minister Nuri al-Maliki, during the period from 2008 - 2011. Where it is possible to use criteria or indicators that are fabricated by a statement on the calendar and the results of which may be by comparing planned performance with actual performance or the evaluation of the actual performance of successive periods selected. With an emphasis on the agricultural initiative is subject to the evaluation process by implementing and destinations specialized loan funds its own projects as one of the agricultural lending. With the need to co
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