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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 Mar 30 2021
Journal Name
College Of Islamic Sciences
The authority of the ancient text in the poetry of Bashar bin Bard
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Abstract

Heritage represents the center around which poets revolve around and take advantage of its inexhaustible specific, and the connotations that this heritage holds of various values, values ​​and ideas, and the poet Bashar bin Bard from prominent poets who were inspired by that heritage and the culture of the first Abbasid era and whoever and others was worthy of studying and tracking his potentials and capabilities Creativity is based on the inspiration of the legacy of his predecessors, and the development of this legacy and renewal in it. The research methodology required its division into two topics, the first topic, a description of the beauty of women, a description of wine, while the second topic is a description

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Publication Date
Tue Jan 18 2022
Journal Name
Materials Science Forum
The Crystallite Size Dependence of the Transmittance Property of Vanadium Dioxide Nano Films
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Bruggeman's symmetric effective-medium model of vanadium oxide is introduced, in which the transmittance was studied because of its importance in the subject of smart windows, it was studied from ( 5 nm-1000 nm) for each of the regions of the electromagnetic spectrum, the ultraviolet and visible region, and the near and medium sub-regions of the infrared and the results showed that the importance of studying the transmittance of vanadium oxide as a good candidate For this kind of industries. Our results showed that the small sizes of the material guarantee an almost constant and high transmittance to the visible region; this is due to the agreement of the direction of the dipoles in the material with the direction of the internal el

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Publication Date
Thu Apr 28 2022
Journal Name
Iraqi Journal Of Science
Study of Land Cover Changes of Baghdad Using Multi-Temporal Landsat Satellite Images
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The main goal of this work is study the land cover changes for "Baghdad city" over a period of (30) years using multi-temporal Landsat satellite images (TM, ETM+ and OLI) acquired in 1984, 2000, and 2015 respectively. In this work, The principal components analysis transform has been utilized as multi operators, (i.e. enhancement, compressor, and temporal change detector). Since most of the image band's information are presented in the first PCs image. Then, the PC1 image for all three years is partitioned into variable sized blocks using quad tree technique. Several different methods of classification have been used to classify Landsat satellite images; these are, proposed method singular value decomposition (SVD) using Visual Basic sof

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Publication Date
Wed Apr 01 2009
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Use of chromogenic Agar in detection of urinary tract pathogens and antimicrobial Susceptibility
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Background: HROM agar Orientation is a chromogenic medium used for the detection and differentiation of Gram’s negative and Gram’s positive pathogenic microorganisms in urine samples. Evaluation of CHROM agar Orientation for identification of urinary pathogens and susceptibility determinations in comparison to the ordinary media used.
Patients and Methods: A total of 375 midstream urine sample collected from patients with urinary tract infection (UTIs). CHROM agar Orientation, blood agar and macConkey agar media were used for direct inoculation.
Results: CHROM agar Orientation succeeded in detecting all the urine pathogens that were detected by the reference media, and antimicrobial Susceptibility

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Publication Date
Thu Jan 02 2014
Journal Name
Journal Of The Faculty Of Medicine Baghdad
The Role of Antimullerian Hormone in the Diagnosis of Poly Cystic Ovarian Syndrom.
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Background: Polycystic vary syndrome (PCOS) is a common endocrine disorder, affecting up to 10% of women of reproductive age. The cardinal features of PCOS are hyperandrogenism (HA) and oligo-anovulation. Many work teams recently have relate the severity of PCOS with Anti mullerian hormone (AMH) or antral follicle count (AFC). Objective: 1) to confirm if there is an increase of serum AMH in this group of patients with PCOS, 2) to relate the AMH level to the follicle status at ultrasound (U/S) in this group, and 3) to search if AMH or AFC can serve as surrogate for the definition of PCOS. 

Patients and methods: Twenty five (control) and anoth

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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Expression of Syndecan 1 on Periodontium treated with Topical Application of Aloe-Vera
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Background: Periodontium mainly exposed to injury by trauma or pathologic diseases, Aloe vera is a plant has many basic ingredients in its extracted gel that acts as wound healing accelerator in addition to that it's safe, and economical and without recordable of side effect. This study aimed is to evaluate the effect of topical application of Aloe vera on expression of syndecan -1 by periodontium tissue. Materials and methods: Thirty six male Albino rats were subjected for periodontium defect by electric scaler on the distal sides of both lower anterior teeth. The animals divided into two groups; control group (without treatment) and the experimental group treated with 1µLAloe vera gel/normal saline. Periodontal healing was examined at

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Publication Date
Mon Sep 25 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preparation and Characterization of A New Nano-scaled Material Composed of Bentonite-Polyethylenglycophthalate
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   In this study a new composite material have been prepared and characterized through polymerization of ethylene glycol located between the Bentonite layers with phthalic anhydride. The results showed that the polymer binds with the structure of clay through hydrogen bonding also the polymerization process led to shatter of the three-dimension crystal structure of the clay and isolating layers in the form of nano-scale two-dimensional sheets, the polymer growth around the clay isolated layers work to increase the size particles at microscopic scale.                              &

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Publication Date
Sun Mar 01 2015
Journal Name
Journal Of Engineering
Effect of Initial Water Content on the Properties of Compacted Expansive Unsaturated Soil
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Unsaturated soil can raise many geotechnical problems upon wetting and drying resulting in swelling upon wetting and collapsing (shrinkage) in drying and changing in the soil shear strength. The classical principles of saturated soil are often not suitable in explaining these phenomena. In this study, expansive  soil (bentonite and sand) were tested in different water contents and dry unit weight chosen from the compaction curve to examine the effect of water content change on soil properties (swelling pressure, expansion index, shear strength (soil cohesion) and soil suction by the filter paper method). The physical properties of these soils were studied by conducting series of tests in laboratory. Fitting methods

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Publication Date
Thu Jan 30 2020
Journal Name
Journal Of Engineering
Influence of Additives on Permanent Deformation and Resilient Modulus of Recycled Asphalt Concrete
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Tests were performed on asphalt concrete specimens with (101.6 mm in diameter and 101.6 mm in height), and the results were implemented for calculating permanent deformation and resilient modulus under repeated compressive stress with different levels of stresses (0.068, 0.138 and 0.206) MPa at 40 ºC. Two types of additives namely (carbon black-asphalt) and (SBR-asphalt) were tried as rejuvenators with three percentages of (0.5, 1 and 1.5) % by weight of asphalt cement along with two ratios of AC (1 and 2) % have been implemented as rejuvenator and blended with the reclaimed asphalt concrete. Aged materials were obtained from the site. 100% Reclaimed Asphalt Pavement material from the reclaimed mixture is implemented. A

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of The College Of Education For Women
Geographical distribution efficiency of the civil defense centers in the city of Baghdad
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The city suffers from the weakness of the civil defense to provide services where there are clusters of residential Guy covered services for that requires the study of the geographic distribution of the civil defense centers in Baghdad care great because they take care of Protect the population and their own property and protect state institutions. Through a review of the problems faced it is expected that this study will help decision-makers to take appropriate steps to develop this service core

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