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Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
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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.

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Publication Date
Mon Feb 14 2022
Journal Name
Journal Of Educational And Psychological Researches
The impact of implementing the integrated education strategy on the academic achievement of the Arabic language curriculum for the seventh grade in the schools of Amman
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The study aims to identify the impact of the implementation of the integrated education strategy in the curriculum of the Arabic language for the seventh grade on the academic achievement in the schools of the capital Amman. The researcher adopted the experimental method, where two divisions of the seventh grade students were chosen from the secondary school for girls. The sample of the study was 60 students divided into two equal groups: 30 students represented the experimental group (A) and (30) students represented the control group. To collect the needed data, a test of (40) Multiple Choices was used. The results showed statistically significant differences between the mean scores of the experimental group who were taught acc

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Impact of alkaloids extract of Moringa olievera Lam. leaves on the development, fertility and demography of the southern cowpea beetle insect Callosobruchus maculatus (F.) (Coleoptera: Bruchidae)
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The Southern Cowpea Beetle Callosobruchus maculatus (F.) is one of the most widespread insect pests of stored legumes, causing a considerable loss during storage, decreasing the net weight of the crops, and resulting in reduced the quality of the crops. This study has been conducted to determine the lifetime, fertility and life table parameters of C. maculatus by using an alkaloids extract from Moringa oleifera leaves at different concentrations 1000, 2000, and 3000 ppm. The result was shown that the lowest survival rate was 49% at a concentration of 1000, 2000 ppm, as compared with the control which was 77%. The lowest reproductive rate (Ro) was 4.76 female/female/generation at the concentration of 1000 ppm, c

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Publication Date
Wed Feb 20 2019
Journal Name
Political Sciences Journal
Article The problem of nuclear proliferation and its impact on the formula of strategic balance in the Middle East after the events of September 11, 2001
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The issue of nuclear proliferation is one of the most vital issues as it reflects a form of dealing in the field of international relations. Therefore, the Middle East region has taken great interest in reducing the levels of nuclear armament and acquiring nuclear power within the strategic framework of the international and regional powers. The establishment of a nuclear-weapon-free zone in the Middle East region is currently one of the most important international and regional arrangements for controlling the levels of nuclear proliferation and attempting to build a state of stability and balance. In the Middle East and the world. The importance of the research comes from the fact that it deals with an important and vital issue

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Publication Date
Sun Sep 01 2024
Journal Name
Baghdad Science Journal
Isolation and Identification of Flavonoid Compounds from Euphorbia Milii Plant Cultivated in Iraq and Evaluation of its Genetic Effects on Two Types of Cancer Cell Line
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يعتبر "تاج الأشواك" أو نبات شوكة المسيح، وهو من نباتات الزينة الطبية ، ينتمي إلى جنس يوفوربيا. E. milii يحتوي كميات وفيرة من المركبات الفينولية ، التربينات، الستيرويدات والقلويدات. كانت الأهداف الرئيسية لهذه الدراسة هي فحص مستخلصات الفلافونويد والنانو فلافونويد ضد نوعين من خطوط الخلايا السرطانية. تم تصنيع مركبات الفلافونويد النانوية عن طريق تفاعل مركب الكيتوسان والماليك اسد. تم تحليل مركبات الفلافونويد ال

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Publication Date
Fri Jun 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
Determination the concentration of insulin-like growth factor-I (IGF-I) in saliva of acromegalic patients, and comparison it with the levels of serum IGF-I.
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Acromegaly is ametabolic disorder characterized by an acquired progressive somatic disfigurement, mainly involving the face, extremities and many other organs, that are associated with systemic manifestations, caused by excessive secretion of growth hormone and a resultant persistent elevation of insulin-like growth factor-I concentrations. In more than 90% of cases originates from a monoclonal benign pituitary adenoma. Aim of this study to assess the level of insulin-like growth factor-I (IGF-I) in saliva of acromegalic patients, and to compare it with the basal levels of serum IGF-I. Sixty specimens of serum and saliva collected from two groups of subjects (forty acromegalic patients and twenty healthy persons). The specimens were

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Publication Date
Wed Aug 31 2022
Journal Name
Iraqi Journal Of Science
Estimation of Uranium Concentration in Urine Samples of Three Age Groups of Healthy Individuals in Najaf Governorate Using CR-39 and LR-115 Solid State Detectors
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      Uranium concentration was estimated in urine samples of three age groups, G1≤ 30 years, n=28, G2 age range of 31-40 years, n=28, and G3 of age > 40 years, n=32, using two types of detectors CR-39 and LR-115 solid-state nuclear track detector (SSNTD) for results comparison.

     Results showed that uranium mean level values for CR-39 were 1.961 ±0.08 µg/L, 1.810 ±0.09 µg/L and 1.814 ±0.076 µg/L for G1, G2 and G3 respectively, while the mean values of uranium concentration using LR-115 were 0.972 ±0.07 µg/L, 0.922 ±0.07 µg/L and 1.018 ±0.08 µg/L in G1, G2 and G3 respectively, with significant statistical difference betw

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Organizational spirituality and its implications for organizational performance: A survey of the opinions of employees of the General Company for Food Industries in Abu Ghraib (Baghdad)
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The research discusses with organizational spirituality and its implications on the organizational performance in the General Company for Food Industries in Abu Ghraib (Baghdad). The aim of the research was to determine the contribution of organizational spirituality in the organizational performance of the surveyed company. In order to achieve the objectives of the research، two main hypotheses were adopted. Several sub-hypotheses centered on the relationship between organizational spirituality and organizational performance in terms of its dimensions (Meaning work، self-esteem، community affiliation،

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Publication Date
Tue Aug 03 2021
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of international auditing standard (320) of materiality in defining the analytical procedures of the auditor: Applied research in the Iraqi company for seed production
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The study seeks to clarify the role of International Auditing Standard No. (320) of the relative importance in determining responsibility for planning and implementing the process of auditing financial statements and expressing neutral technical opinion through the analytical procedures of the auditor, whose responsibility is to obtain appropriate and reliable audit evidence that helps the auditor to form a general conclusion about whether The financial statements were consistent with the auditor's understanding of the entity. The relative importance contributes to defining the important accounts that help to set priorities for the auditor to set the necessary analytical procedures for these accounts. One of the most important co

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Publication Date
Mon Mar 25 2019
Journal Name
Al-academy
The Impact of Educational Techniques in Developing Teaching Skills of Apprentice Students in the Faculty of Fine Arts - Diyala University: عمر قاسم علي - رجاء حميد رشيد
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For the purpose of achieving the desired goal of the educational learning process, it was necessary to devote attention to educational means and employ them in this field because of their great role in overcoming the difficulties facing the learning process and providing an educational environment that keeps abreast of the scientific developments. This is the goal of the research in which the researchers wanted to know the effect of the educational techniques in the development of apprentice students' skills in teaching.
The research consisted of the problem of the research which is: what is the impact of educational techniques on developing the apprentice students' teaching skills in the Faculty of Fine Arts? In addition to its imp

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The effect of economic factors on the appearance of unequal costs and rationalization of operational decision: An applied research in Wasit State Company for Textile Industries
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There is a set of economic factors that affect the rationalization of decisions on unexploited resources within the economic unit and here determines the problem of the search for the question of what economic factors cause the emergence of asymmetric costs, and aims to identify these factors in the costs of adjustment to resources, change in The size of the activity of the economic unit, the general trend of sales change in the previous period, and the economic level of the country. Rh measure the impact of these factors on economic unity, and taking into consideration the impact when formulating decisions.

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