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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
Wed Dec 30 2020
Journal Name
Al-kindy College Medical Journal
Effectiveness of conventional phototherapy, intensive phototherapy and exchange transfusion in treating neonatal jaundice at Fatima Al-Zahra Hospital for maternity and children in Baghdad
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Background: Neonatal hyperbilirubinemia is a common disease in neonates especially in early days of birth that requires a good and successful treatment for reducing the severity and its complications that can produce important and irreversible effects.

Objectives: To evaluate the effectiveness of conventional phototherapy, intensive phototherapy and exchange transfusion on outcomes of neonatal jaundice at Fatima Al-Zahra Hospital for maternity and child care in Baghdad.

Patients & Methods: A retrospective study was carried out using medical records of neonates with diagnosis of unconjugated jaundice, admitted in the septic neonatal care unit of Fatima Al-Zahra hospital over 6 months period b

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Publication Date
Sat Oct 20 2018
Journal Name
Journal Of Economics And Administrative Sciences
Fluctuations of global crude oil prices and their effect on inflation and economic growth in Iraq " A standard study for the period 1988– 2015
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Abstract

That Iraq's dependence on the revenues of the oil product in financing its development programs and growth rates , Making the economy affected by external forces represented by fluctuations in crude oil prices in the global market, Which is directly reflected on the performance and efficiency of the Iraqi economy.

The study adopted its objectives to analyze the time series for the period (1988 - 2015) through the use of standard and statistical methods, Four standard models were estimated to reach those targets, Where the results of the stability test showed instability of most variables at their original level, But to achieve stability when taking the first differences, While the result

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Publication Date
Tue Oct 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Analysis of the causal relationship between the gross fixed capital formation and gross domestic product for the agricultural sector for the period 1980 -2010
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Despite Iraq's possession of the energies material, human and agricultural resources and great economic but that contribution of the agricultural sector in the total gross fixed capital formation and gross domestic product in the Iraqi economy remained low and declining continuously since the nineties of the last century, as well as the inability of agricultural production to meet the country's needs of food . The food gap increased strategic food crops until it reached 1049 thousand tons in 2010. On this basis, there is a need to study and analysis the behavior of the function of  gross fixed capital format

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Publication Date
Sun Jan 01 2012
Journal Name
Natural Science
Determination of threshold random gain medium in dye: Polymer films containing TiO<sub>2</sub> nanoparticles
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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of The Faculty Of Medicine Baghdad
The Relationship between Levels of Serum Vit. D and Kidney Function in Diabetic Nephropathy Iraqi Patient: The relationship between vitamin D and diabetes nephropathy
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Background: According to several animal and human studies, Vitamin D appears to play a substantial role in the development of diabetic nephropathy, However, the possibility of vitamin D's Reno protective impact and influence on the reversal of already-existing renal damage remains speculative. Vitamin D deficiency and insufficiency are ubiquitous worldwide and have been linked to a variety of pathophysiological conditions, including diabetes, allergies, autoimmune illnesses, pregnancy difficulties, and, more recently, worse COVID-19 clinical outcomes. From a translational perspective, the goal of this review is to look into the potential function of vitamin D in the development of diabetic kidney diseases

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Publication Date
Thu Oct 12 2017
Journal Name
Iraqi Journal Of Laser
A Comparative Evaluation of Post-Operative Pain and Function after Gingival Depigmentation Using 940 Nm Diode Laser And Conventional Bur Method: 6 Months Study
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The aim of the study was to evaluate the efficacy of diode laser (λ=940 nm) in the management of gingival hyperpigmentation compared to the conventional bur method. Materials and methods: Eighteen patients with gingival hyperpigmentation were selected for the study with an age between 12-37 years old. The site of treatment was the upper gingiva using diode laser for the right half and the conventional method for the left half. All patients were re-evaluated after the following intervals: 3 days, 7 days, 1 month and 6 months post-operation. Pain and functions were re-evaluated in each visit for a period of 1 day, 3 days and 1 week post-operation. Laser parameters included 1.5 W in continuous mode with an initiated tip (400 μm) placed in

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
New Tetra-dentate Schiff Base Ligand N2O2 and Its Complexes with Some of Metal Ions: Preparation, Identification, and Studying Their Enzymatic and Biological Activities
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In present work, new tetra-dentate ligand, titled 3,5-bis ((E)-5-Bromo-2-hydroxy benzylidene amino) benzoic acid (H3L), was prepared via an acid-catalyzed condensation process. New four metallic ligand complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions, were also prepared from the refluxing of equivalent moles. Ligand's structure and its complexes; were confirmed by numerous characterization methods, including Ultraviolet-Visible, Infrared, Mass Spectrometer, 1H and 13C Nuclear Magnetic Resonance spectra, atomic absorption, magnetic moments, and molar conductivity measurements. The results of the spectroscopic analyzes proved that the prepared ligand acts as tetradentate bi-ionic ligand and it was bond

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Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Science
Study of Light and Heavy Minerals and Their Effect on Oil Aggregation in the Zubair Formation for the Rumaila Oil Field in Southern Iraq
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      Zubair Formation is the most productive reservoir in southern Iraq, which is comprised of sandstones, interbedded with shale sequences and sometimes carbonate rock. It is an important formation in the lower Cretaceous cycle in Iraq. Rumaila oil field is the largest oil field in Iraq and the 6th in the world. Two wells were studied for three depths, one in the southern Rumaila and the other in the north. The study focused on light and heavy minerals in sand fractions and their relationship with hydrocarbon assemblages. For the survey to be complete, the sedimentological study of the cores was also conducted. This research aims to determine the effect of the amount of heavy and light minerals on the generation and production of

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Measuring and analyzing the effect of foreign debt on the gross domestic product in Morocco for the period 1990-2017 using the ARDL Test
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The research aims to identify the magnitude of the impact of external debt on the gross domestic product in Morocco, and the importance of research lies in the role that external debt plays in addressing structural imbalances, if it is best disposed of according to well-studied economic plans by specialists in this regard, especially if these debts are directed with Other resources, as it helps pay the costs of these debts (debt servicing) that the external debt also raises the level of gross domestic product, and the research starts from the hypothesis that: There is an effect of foreign debt on the GDP in Morocco, has contributed in one way or another to The exacerbation of the external debt, which affected the m

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Publication Date
Thu Dec 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Integrative analysis of the value & supply chains and its impact in supporting customer value An application study in Southern Cement Company - Kufa Cement Plant
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Abstract\

The value chain analysis is main tools to achieve effective and efficient cost management; it requires a depth and comprehensive understanding for all internal and external activities associated with creating value.  Supply chain as apart of value chain, that means managing it in active and efficient can achieve great results when adopting a comprehensive and integrated performance for these two chains activities. The research aims to identify possible ways to integrate the performance of value and supply chains of the sample" Kufa-cement plant" and determine the effect of this integration in enhancing customer value. The research arrival that logical and integrated analysis of value and supply chains helps

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