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.
In this thesis, we introduced the simply* compact spaces which are defined over simply* open set, and study relation between the simply* separation axioms and the compactness were studied and study a new types of functions known as αS^(M* )- irresolte , αS^(M* )- continuous and R S^(M* )- continuous, which are defined between two topological spaces. On the other hand we use the class of soft simply open set to define a new types of separation axioms in soft topological spaces and we introduce the concept of soft simply compactness and study it. We explain and discuss some new concepts in soft topological spaces such as soft simply separated, soft simply disjoint, soft simply division, soft simply limit point and we define soft simply c
... Show MoreAs we live in the era of the fourth technological revolution, it has become necessary to use artificial intelligence to generate electric power through sustainable solar energy, especially in Iraq and what it has gone through in terms of crises and what it suffers from a severe shortage of electric power because of the wars and calamities it went through. During that period of time, its impact is still evident in all aspects of daily life experienced by Iraqis because of the remnants of wars, siege, terrorism, wrong policies ruling before and later, regional interventions and their consequences, such as the destruction of electric power stations and the population increase, which must be followed by an increase in electric power stations,
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A research study in which a methodology for quality indicators that can be adopted to evaluate the educational process in educational institutions within a specific strategy helps individuals in charge of educational education to make appropriate decisions based on accurate and properly approved plans to achieve successful outcomes.
These indicators can be used to judge the quality of educational institutions in order to improve, improve and develop them. This study has concluded the necessity of putting quality into actual application in order to benefit from it in evaluating the future action of Iraqi educational institutions.
The external changes brought about by technology and family life have made the
... Show MoreAcute appendicitis is the most common surgical abdominal emergency. Its clinical diagnosis remains a challenge to surgeons, so different imaging options were introduced to improve diagnostic accuracy. Among these imaging modality choices, diagnostic medical sonography (DMS) is a simple, easily available, and cost effective clinical tool. The purpose of this study was to assess the accuracy of DMS, in the diagnosis of acute appendicitis compared to the histopathology report, as a gold standard. Between May 2015 and May 2016, 215 patients with suspected appendicitis were examined with DMS. The DMS findings were recorded as positive and negative for acute appendicitis and compared with the histopathological results, as a gold standard
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Some geological phenomena as landslides and the mobilization of the accumulated rocks or soil are discussed in this research by using projectiles that cause mobility and falling of these land masses which are present at the top of mountains and edges of roads and streets to avoid accidents and human disasters which will occur if they are left falling by effect of climate or vibrating factors that are produced by performing dams, bridges and reservoirs. According to the different divisions of land masses groups, primary and secondary, which depend on type of movement and material arrangement that form the mobile masses, this research had shown the effect of projectiles for every type of cannons on the mobility of every groups of these rocks
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The Voluntary Obedience has great importance for the modern taxes systems and its management and this is meant the taxpayer whom in charge to pay of his taxes obligations voluntarily , he is very known of himself whereas he prepared his finishing accountings and present them as samples prepared by taxes management and settle the tax sum directly according to specified income , which has an impact to find end to tax evasion as result lead to increase the tax income and achieve the justice for the taxpayer and the state treasury
Experimental investigations had been done in this study to demonstrate the effect of natural particles used as a reinforcement material to unsaturated polyester resin. The tensile test and water absorption were investigated according to (ASTM D638) and (ASTM D570), respectively. The influence of sunflower husk and pomegranate husk particles, used as a reinforcement material, on the tensile strength, Young's modulus and water absorption with different weight fraction (3%, 7% and 10%) and particle grain size (50µm, 100 µm and 150 µm), has been investigated. The water absorption of polymer composites was studied by measuring the specimen weight before and after immersion in water for one hundred days. In the experiments of tensile test,
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Abstract :
The research aims to diagnose some of the negative phenomena
( Counterfiting , Pettifogging , Embezzlement ) that have been detected over the past ( 2010 – 2014 ), a fixed-term part of the national strategy for the fight against corruption launched by the Joint Council for the fight against corruption in Iraq and measuring the application of government control according to the American standard GAO standards and identifying the potential for the application of those standards gap. It has been collecting data and information of special issues of corruption reports and meeting with (42) employees and the use of a checklist has been prepared for thi
The present research aims to identify thecorrelation between cognitive motivation andthe trend towards the teaching profession among students of the Department of Chemistry in theFaculty of Education for Pure Sciences - Ibn al-Haytham, as well as to identify the differences in the relationship according to the variable type (male, female). The measures of cognitive motivation and the trend towards the teaching profession were applied, using pearson's correlation coefficient,t-testfor one sample, andthe t-test of two separate samples.