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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
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Use Principal Component Analysis Technique to Dimensionality Reduction to Multi Source
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This paper tackles with principal component analysis method (PCA ) to dimensionality reduction in the case of linear combinations to digital image processing and analysis. The PCA is statistical technique that shrinkages a multivariate data set consisting of inter-correlated variables into a data set consisting of variables that are uncorrelated linear combination, while ensuring the least possible loss of useful information. This method was applied to a group of satellite images of a certain area in the province of Basra, which represents the mouth of the Tigris and Euphrates rivers in the Shatt al-Arab in the province of Basra.

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Sara and other kid's Agony: - Back to Innocence to Save Iraq
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Sara and other kid's Agony: - Back to Innocence to Save Iraq

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Publication Date
Sun Dec 20 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Suggested Model to audit the oil companies to achieve environmental control
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Oil sector is one of the most important sectors affecting the ecological balance, as activity contributes to the oil companies to influence their working environment, both during the oil exploration and extraction process or during transfer from one place to another process. We will try through this research put an environmental audit program proposal takes into account all the financial aspects, commitment and performance, according to the laws and regulations and agreements as well as relevant international standards, was based on research on the premise that the development of an environmental proposal auditing program that includes environmental controls on oil industry phases which helps reduce or minimize environmental pollutants B

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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
Stances on the damage to manuscripts and ways to address them
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Humans knew writing and to blog motivated by the need for registration and documentation, and tried from the very beginning of research to find the most suitable material for this purpose, he used many different materials in form, nature, and composition, so it is written on the mud by the ancient Sumerian people in different forms and when the text is long Numbered as the pages of the book at the present time, this research will deal with the damage to manuscripts and then find ways to address them.

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Publication Date
Mon Apr 17 2017
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
10.28936 STUDY OF THE KINETIC AND ADSORPTION ISOTHERM PARAMETERS FOR REMOVING COPPER AND IRON IONS FROM AQUEOUS SOLUTIONS BY USING AGRICALTURAL BY-PRODUCTS.: STUDY OF THE KINETIC AND ADSORPTION ISOTHERM PARAMETERS FOR REMOVING COPPER AND IRON IONS FROM AQUEOUS SOLUTIONS BY USING AGRICALTURAL BY-PRODUCTS.
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Wheat straw was modified with malonic acid in order to get low cost adsorbent have a good ability to remove copper and ferric ions from aqueous solutions, chemical modification temperature was 120°C and the time was 12 h. Parameters that affect the adsorption experiments were studied and found the optimum pH were 6 and 5 for copper and iron respectively and the time interval was 120 min and the adsorbent mass was 0.1 g. The values for adsorption isotherms parameters were determined according to Langmuir [qmax were 54.64 and 61.7 mg/g while b values were 0.234 and 0.22 mg/l] , Freundlich [Kf were 16.07 and 18.89 mg/g and n were 2.77 and 3.16], Temkin [B were 0.063 and 0.074 j/mol and At were 0.143 and 1.658 l/g] and for Dubinin-Radushkev

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Publication Date
Mon Feb 01 2021
Journal Name
University Of Baghdad, College Of Education For Pure Sciences / Ibn Al-haitham, Department Of Mathematics
Some Generalizations by Covering properties
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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

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Publication Date
Sun Jan 01 2023
Journal Name
Ssrn Electronic Journal
Sustainable ENERGY by using AI
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As 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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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Superconductor enhancements by laser irradiations
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Publication Date
Fri Jun 30 2023
Journal Name
College Of Islamic Sciences
The strategy of applying quality indicators to educational outcomes according to market requirements - a fundamental study
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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

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Publication Date
Sat Jun 03 2017
Journal Name
Journal Of Diagnostic Medical Sonography
The Diagnostic Accuracy of Sonography, With Graded Compression to Image Acute Appendicitis Compared to Histopathologic Results
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Acute 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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