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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 Apr 25 2012
Journal Name
Journal Of Chromatographic Science
Direct Acetylation and Determination of Chlorophenols in Aqueous Samples by Gas Chromatography Coupled with an Electron-Capture Detector
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A method was developed that offers a rapid, simple and accurate technique for the determination of chlorophenols at trace levels in aqueous samples with very limited volumes of organic solvents. These compounds were acetylated, then preliminarily extracted with n-hexane. The enriched chlorophenols were directly analyzed using gas chromatography with an electron-capture detector. The detection limits were in the range of 0.001–0.005 mg/L, except for 2-chlorophenol, which was always above 0.013 mg/L. Relative standard deviation for the spiked water samples ranged from 2.2 to 6.1%, while relative recoveries were in the range of 67.1 to 101.3%.

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Publication Date
Tue Aug 01 2023
Journal Name
Chemical Engineering Research And Design
Improvements in hydrogen evolution through a new design of coupling inexpensive nanocomposite electrocatalysts driven by high-voltage electrolysis
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Publication Date
Fri Feb 25 2022
Journal Name
Open Access Macedonian Journal Of Medical Sciences
Prospective Comparative Study of Fixing Displaced Transverse Patellar Fracture by Tension Band Wiring Versus Cannulated Screws with Wiring
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BACKGROUND: Transverse fractures of the patella are important fractures with a wide variety of subtypes, the common incidence in the age group of 20–50 years. Surgical interference aims to achieve a perfect alignment of the joint surface, in addition to rigid fixation of the fracture for early re-habitation and early movement to retain the extensor mechanism of the knee joint. AIM: The aim of this study was to compare the radiological and functional outcomes of the displaced transverse patella fracture in adult patients treated by ORIF using tension band wiring versus cannulated screws with wiring. METHODS: A prospective analytic comparative study was conducted in Al-Kindy Teaching Hospital/Baghdad/Iraq for 18 months from Apr

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Publication Date
Sun Mar 01 2020
Journal Name
Iraqi Journal Of Physics
The DC electrical Conductivity of prepared pure polypyrrole and polypyrrole /graphene (PPY/GN) nanocomposite by in-situ polymerization
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Abstract

 In this work, pure Polypyrrole (PPy) and Polypyrrole (PPy)/Graphene (GN) was synthesized by in-situ polymerization in different weight percentages (0.1, 0.3, 0.5, 1, 3 and 5 wt.% (g)) of GN nano particles using chemical oxidation method at room temperature. The FTIR, SEM and electrical properties were studies for the nano composites. The result show that when concentration of GN Nano particle increase, the electrical conductivity increased and the graphene sheets were merging to form a continuous area of the GN through the polypyrrole base material. The FTIR spectra shows that the characteristics absorption peaks of polypyrrole that is, 1546.80, 1463.87 and 3400.27 cm-1(stretching vibration in the pyrrol

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Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Geological Journal
Estimation of Initial Oil in Place for Buzurgan Oil Field by Using Volumetric Method and Reservoir Simulation Method
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The estimation of the initial oil in place is a crucial topic in the period of exploration, appraisal, and development of the reservoir. In the current work, two conventional methods were used to determine the Initial Oil in Place. These two methods are a volumetric method and a reservoir simulation method. Moreover, each method requires a type of data whereet al the volumetric method depends on geological, core, well log and petrophysical properties data while the reservoir simulation method also needs capillary pressure versus water saturation, fluid production and static pressure data for all active wells at the Mishrif reservoir. The petrophysical properties for the studied reservoir is calculated using neural network technique

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Publication Date
Tue Aug 01 2023
Journal Name
Journal Of Photochemistry And Photobiology A: Chemistry
Silver oxide-zeolite for removal of an emerging contaminant by simultaneous adsorption-photocatalytic degradation under simulated sunlight irradiation
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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Improvement of the Fault Tolerance in IoT Based Positioning Systems by Applying for Redundancy in the Controller Layer
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In recent years, the positioning applications of Internet-of-Things (IoT) based systems have grown increasingly popular, and are found to be useful in tracking the daily activities of children, the elderly and vehicle tracking. It can be argued that the data obtained from GPS based systems may contain error, hence taking these factors into account, the proposed method for this study is based on the application of IoT-based positioning and the replacement of using IoT instead of GPS.  This cannot, however, be a reason for not using the GPS, and in order to enhance the reliability, a parallel combination of the modern system and traditional methods simultaneously can be applied. Although GPS signals can only be accessed in open spaces, GP

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Molecular detection of the ability of Biosynthesized Titanium dioxide nanoparticles to curing some genes of virulence factors of Entamoeba histolytica
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The present study included the microscopic and molecular identification of Entamoeba histolytica by using specific primers to detect four virulence factors possessed by Entamoeba histolytica. Virulence factors included Active Cysteine proteinase, Galactose/N-acetyl-D-galactose-lectin, Amoeba pore C and Phospholipase. Titanium dioxide nanoparticles (TiO2NPs) were synthesized from Pseudomonas aeruginosa which producing Pyocyanin pigment as a reducing agent to form it. After that we studied the ability ofTiO2NPs to inhibit virulence factors production and curing the genes responsible for encoding them by using four different dose 2 ,3, 4, 6 mg/Kg and administered by intraperitoneal injection

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Publication Date
Fri Mar 19 2021
Journal Name
Medico Legal Update
The Relationship of Adding Allicin Powder to Diet on Concentration of Glutathione Enzyme and Histological of Thymus Gland of Broiler
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This study was conducted at the field of poultry-Abu Gharib/department of Animal Production/college of agricultural engineering Sciences-university of Baghdad, during the period from 12/10/2019 to 24/11/2019 duration (42 days), to demonstrate the effect of adding different levels of Allicin to broiler diet on Glutathione level in blood and histological of thymus gland, total of 225 Ross 308 chicks was used. Birds were randomly distributed into five treatment groups which were: First treatment T1: without additives to diet (control), other treatments T2, T3, T4, T5 was added Allicin at a rate of (800,600,400,200 mg/Kg diet) respectively, and Allicin was added from first day until the end of the experiment for all addition treatments, results

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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Non-thermal plasma effects on of structural and optical properties of Nio:Li thin films prepared by the spray pyrolysis technique
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In this research ,Undoped Nio and 1%Li doped Nio thin films were deposited utilizing chemical spray pyrolysis on the glass substrates heated (450C). The effects of non-thermal plasma on the structural and optical properties were studied. XRD measurement shows that Nio and Nio:1%Li films were found to be polycrystalline and have cubic structure with a preferred orientation (111). Decreased crystal size after exposure especially at (7) sec. AFM data indicate that the surface roughness average and (RMS) values of the prepared doped films are increasing after exposure to plasma, the transmittance increases after doped samples exposure to plasma, it was found that the energy gap value decreased when doped samples exposure to plasma, also, thickn

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