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.
The most important topics that constitute the aesthetic and substantive aspect of the theatrical performance represented by the spatial environment of the presentation and the proposed virtual place that contains the technical and artistic elements of the presentation and highlights the strength of influence on it. In light of the above, the researchers divided the topic into four chapters.
The first chapter contained (the methodological framework), which included the research problem with regard to the directing treatments between the directors in establishing or creating theatrical venue, the importance of the research and the aim of the research, and the limits of the research to conclude the chapter by defining the terms.
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This study aimed to identify the degree of frustration and guilt among addicts who hurt themselves with drug, and to know the addicts perspective who are in treatment clinics and rehabilitation centers in Palestine, in order to achieve this goal aDeterminationThe study population has been identified , this study population consisted of ' (82) addict, the researcher used the descriptive analytical method which is appropriate for this study, so the researcher questioned the addicts who are in treatment clinics and rehabilitation centers in Palestine and analyze their responses in light of some of the variables.
The study results showed that drug addicts who ar
... Show MoreThe current research involves psychological pressure (educational,environment andemotionly) for secondary level to 2013-2014.This research includes comparison among students who are trained and not trained in physical education .The sample is(126) students from each gender from first education.Al-Karkh and the research found out that physical education has an effect in lessing emotional and educational in a big degree in student in secondary which affect them positively in their study. &n
... Show MoreThe exploitation of all available resources and benefiting from them is one of the most important problems facing the decision makers at the present time. In order to exploit these resources, it is necessary to organize the conflicting objectives, which is the main work in the project management, which enables the development of a plan that decision makers can use to shorten the total completion time and reduce the total cost of the project. Through the use of modern scientific techniques, and therefore the researcher using the critical path method using the technology of programming goals to find more efficient ways to make appropriate decisions where the researcher worked to solve the problems in the construction of the Departm
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The Optical Fiber sensor based on the Surface Plasmon Resonance (SPR) technology has
been a successful performance sensing and presents high sensitivity. This thesis investigates the
performance of several structure of SPR sensor in field of refractive index and chemical
applications. A structure of Multi-Mode Fiber- Single Mode Fiber- Multi Mode Fiber (MMFSMF-MMF)
This research aims to determine the importance of the role that agile leadership plays in supporting programs and areas of investment in human capital, as it is the most important type of capital that the organization possesses and achieves returns that are many times the cost it bears, due to its rare and valuable characteristics. Through six behaviours: (humility behaviour, calm behaviour, wisdom behaviour, patience behaviour, objectivity behaviour, trust behaviour). As for investment in human capital, it was measured through its four elements (skills, knowledge, capabilities, experiences). Despite this, the researched organizations suffer from a decrease in awareness of the importance of this type of investment and the role of
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The research concern about the conceptual framework of crisis in the strategic view has become to mean opportunity to change not threat only. The research explains the multi stages of crisis & its characteristics that are difference from catastrophe and disaster. We rely on two criteria of classification of crisis (predictability & influence possibilities). Also there are sub crises with the main crisis; the important one is the Maida Crisis which is related with the informational dimension & the Psychological Crisis which is related with the Human dimension or the victim management. The current research aimed to develop crises management strategy according to Islamic perspective based on model of ( Augustine, 1995).&
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Internet paths sharing the same congested link can be identified using several shared congestion detection techniques. The new detection technique which is proposed in this paper depends on the previous novel technique (delay correlation with wavelet denoising (DCW) with new denoising method called Discrete Multiwavelet Transform (DMWT) as signal denoising to separate between queuing delay caused by network congestion and delay caused by various other delay variations. The new detection technique provides faster convergence (3 to 5 seconds less than previous novel technique) while using fewer probe packets approximately half numbers than the previous novel technique, so it will reduce the overload on the network caused by probe packets.
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Laboratory and field experiment were conducted at MustansiryahUniversity in 2010 to investigate the possible allelopathic potential ofDigitariasanguinalis (L.) Large crabgrass andClerodenduminerme on the seed germination and seedling growth of bladygrass (Imperata cylindrica), the results showed areduce of 44%and 43% in seed germinationby leaves extracts ofClerodenduminermeandDigitariasanguinalisrespectively in 50% concentration and 61% and 62% in 100% concentration. Root and shoot length of blady grass seedlings growth were reduced by an average of 75-70%. Field experiments indicated thatcrude material of Clerodenduminerme and Digitariasanguinalisin50 gm/ m2 gave the highest control on blady grass than the
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