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Catalytic Hydrogenation of <i>p</i>-Chloronitrobenzene to <i>p</i>-Chloroaniline Mediated by γ-Mo<sub>2</sub>N
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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
Tue Jun 15 2021
Journal Name
Al-academy
Rhetorical connections to the head-covers of Mesopotamian gods: جهينة حامد حساني
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The Rafidian artist discussed the headdresses of his idols with a varied scholarly momentum, so each idol had its own cover as this door of diversity contributed to the enrichment of Rafidian thought and full knowledge of their ideas and beliefs consistent with their multiple symbolic connections such as architecture, for example. The previous one, if not its entirety.
A research such as this (the discursive connections to the head-covers of the deities of the Mesopotamian civilization) aims to clarify the confusion that occurs through four chapters: The first chapter included: the research problem, the importance of research and the need for it, the objectives of the research, the temporal, spatial and objective limits of research, a

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Publication Date
Sat Nov 10 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Satisfaction of Patients, Coronary Arteries in Related to Nursing and Medical Care
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Objectives of the study: The study aims to assess satisfy of the coronary artery patients for the care product from
the nurse and physician and to find out the relationship between patient satisfaction with the social and the
clinical characteristics of the patients.
Methodology: A descriptive design study conducted using the evaluation approach for the duration of June 3
rd
2012 to January 31, 2013. Non-probability sample of (60) patients who were visiting or admitted (inpatient or
outpatient) to the teaching hospital in Baquba with the diagnosis of coronary artery disease. A questionnaire have
been built and develop by the researcher based on review of literature and previous research, the form included of
(3) p

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Human Sport And Exercise - 2020 - Winter Conferences Of Sports Science
Test design to measure the cognitive processing speed of table tennis players
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Table tennis is considered one of the fast base sports that the player needs to have the speed of performance and awareness, especially in straight forward and back strikes, which is an important offensive skills, and the player success depends on his perception speed to the point of the fall of the ball in the arena of his competitor. But there is no way to measure cognitive processing speed. Therefore, the researchers sought to design a test that measures this ability to ensure its scientific evaluation, and then establish standard scores for this test for the players of the specialized school of table tennis, to help evaluate them objectively and move away from subjective estimates when evaluating and developing measuring instruments in

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Publication Date
Wed Jun 26 2019
Journal Name
Iraqi Journal Of Science
Assessment of pelA-carried Pseudomonas aeruginosa isolates in respect to biofilm formation
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Owing to high antibacterial resistance of Pseudomonas aeruginosa, it could be considered as the main reason behind the nosocomial infections. P. aeruginosa has a well-known biofilm forming ability. The expression of polysaccharide encoding locus (pelA gene) by P. aeruginosa is essential for this ability. The purpose of the current research was to determine the biofilm formation in P. aeruginosa isolated from clinical samples and to evaluate the role of the selected PelA gene in biofilm formation using PCR method in Iraqi patients. Results revealed that 24 (96%) isolates were found to have the ability to form biofilm that was remarkably related to gentamicin resistance. Moreover, the pelA gene was found in all biofilm-producers. In conclu

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Publication Date
Thu Jan 02 2025
Journal Name
Journal Of The College Of Languages
Transformation of Slogans and Stereotypes in Response to Shifts in Political Discourse
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This study examines the transformation of political slogans, clichés, and stereotypes in Russia and Iraq during periods of political regime change in the late 20th and early 21st centuries. The main objective of the work is to identify and comparatively analyze the linguistic and cultural changes that accompanied political transformations in both countries. The research is based on theoretical concepts of political myth, framing, and critical discourse analysis. The research methodology includes content analysis of political texts, comparative analysis of linguistic transformations, and analysis of statistical data on cultural consumption. The main hypothesis is that, despite the presence of common trends in linguistic and cultural

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Publication Date
Sun Jan 01 2006
Journal Name
J Bagh College Of Dentistry
Assessment of diametral tensile strength and microhardness of Glass ionomer reinforced by different amounts of Hydroxyapatite
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Back ground: Glass ionomer materials lack resistance to wear and pressure and are susceptible to moisture during the initial stages of setting and dehydration. So this study was done to assess diametral tensile strength and microhardness of glass ionomer reinforced by different amounts of hydroxyapatite. Materials and methods: In this study a hydroxyapatite material was added to glass monomer cement at different ratios: 10%, 15%, 20%, 25% and 30% (by weight). The diametral tensile strength test described by the British standard specification for zinc polycarboxylate cement was used in this study and the microhardness test was performed using Vickers microhardness testing machine and the microhardness values were calculated and statistical c

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Publication Date
Sun Jul 02 2023
Journal Name
Iraqi Journal Of Science
Determination of Optimal Conditions for the Production of Laccase Enzyme by Local Isolate of Bacillus sp.
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Fifty isolates of Bacillus sp. were subjected to the first and second screening to detect the ability to produce laccase enzyme and select the highest ones production of laccase on Petri plates containing nutrient agar supplemented with Cu2+.
Syringaldazine was used as an indicator and substrate for the determination of laccase activity. Three isolates, which consumed less time to developed pink color were tested for the production of laccase quantitatively. The effective isolate B16 with significant amounts of laccase 1.84 unit /ml was selected for laccase study.
The optimization studies revealed that the maximum laccase production was achieved when the production medium was at the following conditions: 5 days of incubation, tempe

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Publication Date
Wed May 01 2019
Journal Name
Iraqi Journal Of Science
Investigation of Nanostructured and Gas Sensing of Tin Dioxide (Sno2) Films Prepared by Oxidation of Sn
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Nanostructured tin dioxide (SnO2) thin films were prepared by thermal oxidation of Sn, which were ground and embedded in methanol then it was deposited on a glass substrate utilizing casting method. The deposited films were examined for their morphology, and crystal structure by transmission electron microscopy (TEM) scanning electron microscopy (SEM), and X-ray diffraction (XRD) technique. In most cases, it was found that SnO2 thin films had a tetragonal phase, predominantly grown on preferred (110) and (200) planes. The deposited thin films have grain size was about 82 nm. The sensing properties of SnO2against NO2 gas were studied as a function of working temperature and time under optimal co

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Publication Date
Sun Sep 02 2012
Journal Name
Baghdad Science Journal
Effect of Replacing Partial of Wheat Flour by Lentil Powder on Quality Properties of Laboratory Bread
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This investigation was carried out to examine the effect of replacing partial of flour by dried Lentils (Lens culinaris) to white flour in different percentages on the chemical, sensory and storage properties of the Laboratory bread. The results revealed that replacing 0% than wheat flour by lentil powder (1) control was high significan than the replacing 25 and 35% than wheat flour by lentil powder ( 4 and 5) in flavor and chewiness . The results of sensory evaluation showed that replacing 4 were high significan different than that of replacing 1 in external layer colour. Other replacing percentages, however, did not show significant differences of in comparison with control . In regards with chemical analysis of Iron and copper, i

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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
On The Nearby-Tip Strain Investigation and Failure-Propability Evaluation for Impacted Thin Plates Using the 2-Random-Variables Multi-Canonical-Based Joint Propability Distributions
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The study of the validity and probability of failure in solids and structures is highly considered as one of the most incredibly-highlighted study fields in many science and engineering applications, the design analysts must therefore seek to investigate the points where the failing strains may be occurred, the probabilities of which these strains can cause the existing cracks to propagate through the fractured medium considered, and thereafter the solutions by which the analysts can adopt the approachable techniques to reduce/arrest these propagating cracks.In the present study a theoretical investigation upon simply-supported thin plates having surface cracks within their structure is to be accomplished, and the applied impact load to the

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