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 demand for better esthetic during orthodontic treatment has increased nowadays, so orthodontists starting using esthetic arch wires, brackets and ligatures.Tooth colored brackets were introduced in different types of materials. Sapphire ceramic brackets are one type of esthetic brackets and their color stability remains the main concern for the clinicians and patients at the same time. The present study design to evaluate the effect of three different staining materials (pepsi, black tea and cigarette smoke) on the stainability of sapphire ceramic brackets bonded with three types of light cure orthodontic adhesives which include: Resilience, Enlight and Transbond. Materials and Methods: The sample consisted of three hundre
... Show MoreThe investment budget represents a stage of the investment decision in service units, and the preparation and implementation needs to be a complement of the same planning part, because the planning does not end with the development of the plan, but includes a follow-up implementation, so it has to be effective and efficient oversight of the estimates and procedures for disbursement of funds approved for investment projects, The problem with research in that local governments suffer from the presence of Allkaat and problems facing the implementation of the investment budget projects due to the adoption budget items which can not be measured the efficiency of the performance of these units of government by, and shortcomings in the control
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Provides the style of benchmarking the best possible use whenevaluating the performance and evaluation, as well as improved performance,due to its consistency with the principles of good evaluation of theperformance, an extension of the completion of several functions of the timeand cost less, thereby increasing the efficiency of the management of theinstitutions, especially institutions, the media, as it became public the future ofthe message sender to the same time Zaorosaúl new media is challenging thetraditional media of what distinguishes this new interactive media and mass ledto this transition . However, the media Aljdidhoosaúl traditional mediacontinue to coexist and reinforce each Menhmaalakhr, for his wealth offreedom of opin
... Show More Three monogenean species of the genus Gyrodactylus viz. G. cotti Roman, 1956 on gills of Planiliza abu, G. mikailovi Ergens & Ibragimov, 1976 on gills of Chondrostoma regium and G. prostae Ergens, 1963 on gills of Alburnus caeruleus were recorded from Tigris river at Al-Shawwaka region, Baghdad. The description and measurements of these parasites as well as their illustrations where given. All these parasites are recorded here for the first time in Iraq.
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In the city of Hebron, small business industrial organizations face a major challenge related to its ability to reach, attract and sustain a sufficient number of customers in order to ensure its continuity and sustainability. The research problem is summarized in an attempt to reveal how the e-marketing could improve and support the marketing effectiveness of small business industrial organizations in the city of Hebron/Palestine. The importance of this research stems from the fact that it addresses a new knowledge branch of the field of marketing, which is electronic marketing for small business organizations, and the fact that the research highlights appropriate marketing solutions for these organizations in light of the Intern
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The research aims at showing the effectiveness of the existing deposit facilities in the liquidity of the Iraqi banking system for the period 2010/2017. The problem of research indicates that the Iraqi banking system enjoys high liquidity levels exceeding the standard rate set by the Central Bank of Iraq amounting to 30% For an appropriate level of liquidity remains a major challenge to the management of the bank because it is a trade-off between profitability and liquidity, and also indicates the existence of funds disabled and not available for credit and investment opportunities, and based on the research hypothesis:
The existence of a significant effect of the deposit facilities existing in the liquidity of the Iraqi banking
... Show MoreIn Iraq, government contributions to the public companies have become a very important aspect which contributes to the survival and sustainability of these institutions as it consider one of the main sources of funding, if not it consider the basis of funding.
According to the vital roles assigned to these institutions to follow up, which usually include important activities in the national economy, the research focused on studying the field reality of the method used in evaluating the stock of total production and purchases of goods for the purpose of selling the strategic commodities of the General Company for Grain Trade. As a result, the aim of this study came to came to highlight&n
... Show MoreThe study aims to develop the awareness of the criteria for judging electronic educational materials among students of educational qualification at Dhofar University over spreading the Corona pandemic through a program based on mini-educational units. The study was applied to (18) students studying Teaching diploma at Dhofar University for the academic year 2020-2021, and their number. They were chosen intentionally. The study resulted in reaching a list of criteria for judging electronic educational materials, roughly (18) criteria in the selection themes and (15) criteria in the use theme. The level of awareness of the sample members with the criteria for selecting and using electronic educational materials and the effectiveness of the
... Show MoreThere is an assumption implicit but fundamental theory behind the decline by the time series used in the estimate, namely that the time series has a sleep feature Stationary or the language of Engle Gernger chains are integrated level zero, which indicated by I (0). It is well known, for example, tables of t-statistic is designed primarily to deal with the results of the regression that uses static strings. This assumption has been previously treated as an axiom the mid-seventies, where researchers are conducting studies of applied without taking into account the properties of time series used prior to the assessment, was to accept the results of these tests Bmanueh and delivery capabilities based on the applicability of the theo
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The increasing Global Competitive and the continuous improvement in information technology has led the way to the development of the modern systems and using modern techniques. One of these techniques is benchmarking style and Total Quality Management all of them are used to improve the production process and target rid from the losts on the other side.
The Benchmarking style has become a very important for all the industrial systems and the serving systems as well. And an instrument to improve their performance specially those which are suffering from the highness of the costs or waste in time on the other side.
This study aims to depend on virtual Benchmarking style in the eval
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