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: The PMMA polymer denture base materials are low in thermal and strength properties. The aim of the study was to investigate the change in glass transition temperature, E-Moudulus and coefficient of thermal expansion of acrylic denture base material by addition of Al2O3, TiO2 and SiO2nano-fillers in 5% by weight. Materials and methods: The type of polymerization is free radical bulk polymerization. one hundred twenty (120) specimens were prepared , the specimens were divided into four groups according to the material had been added (one control and three for Al2O3, TiO2 and SiO2nanocomposite) each group was subdivided in to three groups according to the test had been done on it, the degree of transition (Tg) was measured by The d
... Show MoreThe quantitative determination of the estrogen E2, Progestron P4 & follicle stimulating hormones FSH in the serums of Albino mice used in the experiments & treated by crude alcoholic extracted 95% of the seeds & leaves of Apium graveolens was a significant increase in the concentration of estrogen of different kinds of the extracted in comparison with the values of the coefficient of the control group, that is the study recorded a significant increase of the concentration of estrogen; it was the highest in the mice which was administrated by the methanolic extracted 95%, then it was less in the mouse which was administrated by the ethanolic extracted., and it was the least in the mice which were administrated by the crude ethanolic-methano
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The present research aims to test the effect of cognitive complexity as an independent variable in organizational agility as a responsive variable among the leaders working at the headquarters of the Iraqi Petroleum Products Distribution Company.
To conclude a number of recommendations that contribute in the organizational agility in the company, and due to the importance of this research in public organizations and its notable role in community organizations. The research was carried out on a random sample of 101 individuals out of a total of 308, which represents the high leaders in the company (general managers, head of departments, and division officials). A questionnaire was used as information
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Background: The aim of this study was to evaluate the effect of thermo cycling and different pH of artificial saliva (neutral, acidic, basic) on impact and transverse strength of heat cure acrylic resin reinforced of with 5% silanated ZrO2 nano fillers. Materials and methods: 120 samples were prepared, 60 samples for impact strength test and another 60 samples for transverse strength test, for each test, samples were divided into two major groups (before and after thermo cycling), then each of these major groups were further subdivided into 3 subgroups according to the pH of prepared artificial saliva (neutral, acidic, basic). Charpy impact device was used for impact strength test and Flexural device was used for transverse strength test. R
... Show MoreThe development of the world, and in light of the intensity of competition highlighted the need to research and create a sustainable competitive advantage is sustained from an internal source in the company earned by the scarcity and difficulty of imitation by competitors, and this source is green innovation. In order to achieve the objective of the research, which is the diagnosis and analysis of the relationship between green innovation (in products, processes) and sustainable competitive advantage in the group of companies Kronji, was developed a default model of the research reflects the nature of the relationship and influence among its variables, the research adopted the questionnaire as a key tool for collecting data and i
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Select the researcher discussed problem of asking the following : Do you use visual intelligence strategy effective in the collection of students in the Department of Art Education in the foreseeable material ? The research aims to " measure the effectiveness of the strategy in the collection of visual intelligence students in the Department of Art Education in the foreseeable material ". To verify the objective of this research was identify hypotheses zero to measure the level of achievement in the foreseeable material second grade students in the Department of Art Education - Faculty of Fine Arts . The population of the research students in the Department of Art Education / Faculty of Fine Arts at the University of Baghdad who are stud
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Multimedia is one of the most important elements of modern educational media and must be used in educational websites in order to disseminate knowledge on a large scale and should be used to provide scientific information to all, as the current research tried to explore the possibilities of employing them in the design of educational websites and highlight their role in promoting the scientific aspects of the user. This study included four axes, the first of which was devoted to the introduction which includes the problem of research, its importance, objectives and its objective, temporal and spatial limitations, which were limited to the study of the main pages of Arabic educational websites published in 2019. The second axis cont
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This research aims to test the causal relationship long-and short-run between the price of gold the global crude oil price and the exchange rate of the dollar and how you can take advantage of the nature of this relationship, particularly in the Arab oil states that achieve huge surpluses, including Iraq and how to keep on the purchasing power of these surpluses or reduce the levels of risk.
The problem is that the Arab oil countries, adversely affected, as a result of that relationship, due to the fact that its role confined to the sale of crude oil only. They do not have control in the dollar, then they are not able to take advantage of its impact on the price of gold the fact that gold is effective pr
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Unknown subsurface leaking water sources and possible subsurface seepage from a sewage tank in a garden at Al-Khawarizmi engineering college, University of Baghdad, were detected in this study. The 2D electrical resistivity imaging. The ERI survey is carried out along two lines, 60m and 50m long, with an electrode spacing of 1 m, forming a cross using the Wenner-Schlumberger array configuration. Line 1 is 60m, while line 2 is 50m. Soil samples were collected from line 1 at positions of electrode 34, which shows a high resistivity value, and electrode 55, which shows low resistivity, for laboratory analysis. Robust inversion and modelling processes showed relative change and high contrast in interpreted resistivities. Soil analy
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In this research, the X-ray diffraction pattern was used, which was obtained experimentally after preparation of barium oxide powder. A program was used to analyze the X-ray diffraction lines of barium oxide nanoparticles, and then the particle size was calculated by using the Williamson-Hall method, where it was found that the value of the particle size is 25.356 nm. Also, the dislocation density was calculated, which is equal to1.555 x1015 (lines/nm2), and the value of the unit cell number was also calculated, as it is equal to 23831.
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