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.
Fusarium wilt causes economic losses on tomatoes every year. Thus, a variety of chemicals have been used to combat the disease. Pesticides have been effective in managing the disease, but they keep damaging the environment. Recently, eco-friendly approaches have been used to control plant diseases. This study aimed to achieve an environmentally safe solution using biological agents to induce systemic resistance in tomato plants to control Fusarium wilt disease caused by Fusarium oxysporum f.sp. lycopersici (FOL) in the greenhouse. The pathogen (FOL) has been molecularly confirmed and the biological agents have been isolated from the Iraqi environment. The effectiveness of the biological agents has been tested and confirmed. Results showed t
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The dependence of the energy losses or the stopping power for the energies and the related penetrating factor are arrive by using a theoretical approximation models. in this work we reach a compatible agreement between our results and the corresponding experimental results.
Artificial Neural networks (ANN) are powerful and effective tools in time-series applications. The first aim of this paper is to diagnose better and more efficient ANN models (Back Propagation, Radial Basis Function Neural networks (RBF), and Recurrent neural networks) in solving the linear and nonlinear time-series behavior. The second aim is dealing with finding accurate estimators as the convergence sometimes is stack in the local minima. It is one of the problems that can bias the test of the robustness of the ANN in time series forecasting. To determine the best or the optimal ANN models, forecast Skill (SS) employed to measure the efficiency of the performance of ANN models. The mean square error and
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In the United States, the pharmaceutical industry is actively devising strategies to improve the diversity of clinical trial participants. These efforts stem from a plethora of evidence indicating that various ethnic groups respond differently to a given treatment. Thus, increasing the diversity of trial participants would not only provide more robust and representative trial data but also lead to safer and more effective therapies. Further diversifying trial participants appear straightforward, but it is a complex process requiring feedback from multiple stakeholders such as pharmaceutical sponsors, regulators, community leaders, and research sites. Therefore, the objective of this paper is to describe three viable strategies that can p
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Research summary
Muslim scholars have established fundamental rules for deriving rulings to be a methodology for every mujtahid who wants to extract rulings from his reliable sources, and one of the most prominent fundamental rules on which many rulings are built is the permissible and the many rulings related to it.
Leaving what is permissible on its own terms sometimes causes embarrassment and distress in some cases, so we need something that restricts it. In our Islamic law, many legal rulings are embodied in which the restriction of what is permissible is in the public interest, or to relieve embarrassment in public.
Because of the importance of this fundamentalist rule, and the difference in some
... Show MoreThis research tackles the play of Synge "Rider to the Sea" to find out whether the theories of Leech (1983) and Brown and Levinson (1987) can be applied or not to this study. The model of Leech (1983) consists of seven principles and for Brown and Levinson (1987),it consists of two principles of politeness where one of them is positive and the other is negative politeness. It is hypothesed that: 1. There is a relation between the two theories. 2. Synge deals with these theories in such a way to depict his characters. 3. It is also hypothesed that every character deals with these principles in such a way to show the events of the play. The study concludes that there is a relation between the two theories in depicting the characters then it s
... Show MoreThe Islamic orthodox caliphs had a great importance in the history of Arabs in
particular, and of Muslims in general.
Some attributed poetry to them. This issue to see whether such an attribution is correct
or not.
This research tried to deal objectively with this poetry .it discussed the topic,
exploring the scholars’ opinions about poetry attributed to the Islamic orthodox
Caliphs, stating their dispute : some of them agreed while others rejected the
attribution.
The research adopted the opinon that had rejected for reasons stated in the
research, of them: the weakness of poetry and its dealing with unimportant things, for
example, the caliph Omar composed verses about a new garment worn by him.
Is it
Lifestyle Medicine is the application of evidence-based lifestyle approaches for the prevention, treatment, and even the reversal of lifestyle-related chronic diseases such as diabetes, hypertension, heart disease, obesity, polycystic ovarian diseases, dementia, arthritis, and cancers
Background: Nutrition and diet can affect the development and integrity of the oral cavity including the development and eruption of primary teeth. Aims of the study: The study was carried out to determine the effect of weight status of the child and gender on the number of deciduous teeth erupted in the oral cavity. Material and method: A children from the age 12 months -35 months attending Specialist Health Center and children of Nursery in Al-Khadraa, and nursery in Al- Aadamyia and Hay-Heteen. The number of teeth erupted, gender and body mass index were recorded. Results: The results showed that eruption of primary dentition was quicker in children who were overweight than those with normal weight and underweight and faster in girls
... Show MoreThe aim of this study is to achieve the best distinguishing function of the variables which have common characteristics to distinguish between the groups in order to identify the situation of the governorates that suffer from the problem of deprivation. This allows the parties concerned and the regulatory authorities to intervene to take corrective measures. The main indicators of the deprivation index included (education, health, infrastructure, housing, protection) were based on 2010 data available in the Central Bureau of Statistics