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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
Sat Apr 30 2022
Journal Name
Iraqi Journal Of Science
Active Verb Spell Checking Mem- + P in Indonesian Language Using the Jaro-Winkler Distance Algorithm
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      The Indonesian language is used as a means of communication, including written communication. Unfortunately, many mistakes are found in Indonesian language writing, such as the writing of active verbs with the prefix mem- followed by the letter P. This problem can be addressed with the spell-checking method. Spell checking is a process in computer programs to check the spelling of each word in electronic text or documents in the correct order.  To better the active verb this study used  the Jaro-Winkler Distance algorithm. Meanwhile, for system development, the Iterative Waterfall method was used. The system output is active verbs of mem- + P which is standardized according to the Great Dictionary of the In

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Publication Date
Sun Jan 04 2015
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Inflammatory markers mediated diabetic nephropathy in patients with type 1 and type 2 diabetes mellitus
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Background: Diabetic nephropathy (DN) represents the most common cause of end stage renal disease (ESRD) worldwide. Diabetic nephropathy occurs as a result of an interaction between hemodynamic and metabolic factors, however recent evidence shows an increase growing support for the notion that inflammation plays a key role in the pathogenesis of diabetic nephropathy.
Objectives: To speculate the role of IL-18 and TNF-α proinflammatory cytokines in the initiation and development of diabetic nephropathy in T1DM and T2DM.
Materials and methods: Eighty seven T1DM and T2DM patients with or without DN were enrolled. IL-18 and TNF-α cytokines were measured by solid phase immunosorbent assays.
Materials and me

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Publication Date
Tue Feb 28 2023
Journal Name
Heliyon
Impacts of hydrogeochemical processes and land use practices on groundwater quality of Shwan sub-Basin, Kirkuk, northern Iraq
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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Science
Distribution and Enrichments of Abundant and Trace Elements in Al-Khassa Sub Basin Soil, Kirkuk, Northeastern of Iraq
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     This study focused on the soil  of the Al-Khassa Sub Basin,  thirty-four soil samples were collected from different areas of land use and differences in human activity.

 Physicochemical properties of the soil were examined Hydrogen Potential (pH), Organic Matter (O.M), Loss Of  Ignition (L.O.I), Total Organic Carbon (TOC), Cation Exchange Capacity (CEC) and Total Hydrocarbon (THC).

  Hydrogen Potential (pH)  showed that the soil is alkaline above seven with  a mean 7.98.

Organic Matter (O.M) of the study area with a mean  1.28 % and high value found in Agricultural areas.Cation Exchange Capacity (CEC)  with a mean  42.64  (cmol/kg) that is proportional to the granular size of the soil that silty c

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Publication Date
Sun Jan 06 2019
Journal Name
Progress In Industrial Ecology – An International Journal,
Effect of V, In and Cu doping on properties of p-type ZnSe/Si heterojunction solar cell
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The enhancement of ZnSe/Si Heterojunction by adding some elements (V, In and Cu) as impurities is the main goal because they contribute to the manufacturing of renewable energy equipment, such as solar cells. This paper describes the preparation of thin films ZnSe with V, In and Cu doped using thermal evaporation method with a vacuum of 10–5 Torr. The thin film was obtained from this work could be applied in heterojunction solar cell because of several advantages including high absorption coefficient value and direct band gap. The samples prepared on a glass and n-type Si wafer substrate. These films have been annealed for 1 h in 450 K. X-ray diffraction XRD results indicated that ZnSe thin film possesses poly-crystalline structure after

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Publication Date
Tue Jan 01 2019
Journal Name
Progress In Industrial Ecology, An International Journal
Effect of V, In and Cu doping on properties of p-type ZnSe/Si heterojunction solar cell
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Publication Date
Wed Mar 01 2023
Journal Name
Iraqi Journal Of Physics
Evaluation of Resonance Strengths and Reaction Rates of 22Ne (p, gamma) 23Na Nuclear Reaction at Thermonuclear Energies
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At thermal energies near stellar conditions, nuclear reactions are sensitive to resonance strengths of the nuclear reaction cross-section. In this paper, the resonance strengths of  nuclear reaction were evaluated numerically by means of nuclear reaction rate calculations using a written Matlab code, at the energies of interest in stellar nuclear reactions. The results were compared with standard reaction before and after application of a statistical analyses, to select the best parameters that made theoretical results as close as possible to the standard values. Fitting was made for different temperature ranges up to 10 GK, 0.6 GK and 0.25 GK. The evaluated results showed that as the temperature range becomes narrower, more error is ad

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Publication Date
Sun Aug 13 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of New Metal Complexes of -Aminonitriles Derived from P- Methoxybenzaldehyde with Aromatic Amines
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New metal complexes of some transition metal ions [Fe(III) , Co(II) , Ni(II) and Cu(II)] of two previously prepared ligands HLI=(P-methyl anilino)- P-methoxy phenyl acetonitrile and HLII =(P-methoxy anilino)-P- methoxy phenyl acetonitrile were synthesized. The two ligands were prepared by Strecker's procedure which included the reaction of Pmethoxybenzaldehyde with p-toluidine and P-anisidine respectively. The structures of the new metal complexes were characterized by atomic absorption , i.r and U.V.-visible spectra . Magnetic susceptibilities and conductivity measurements in DMF of metal complexes were also studied. These ligands coordinate as abidentate molecules through nitrogen atoms of amino group and nitrile group except the

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Publication Date
Sun Sep 05 2010
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New Metal Complexes of &#945;-Aminonitriles Derived from P- Toluidine and Aromatic Aldehydes
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New metal complexes of some transition metal ions Co(II), Cu(II) , Cd(II) and Zn(II) were prepared by their reaction with previously prepared ligands HLI= (P-methyl anilino) phenyl acetonitrile and HLII = (P-methyl anilino) –P– chloro phenyl acetonitrile . The two ligands were prepared by Strecker’s procedure which includ the reaction of p- toluidine with benzaldehyde and P- chlorobenzaldehyde respectively. Structures were proposed depending on atomic absorption , i.r. and u.v.visible spectra in addition to magnetic susceptibility and electrical conductivity measurements.

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Publication Date
Sun May 30 2021
Journal Name
Iraqi Journal Of Science
Identification of Vulnerable Zones for Groundwater Using a GIS-based DRASTIC Technique in Shwan Sub-basin/North-Iraq
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Groundwater is considered as one of the most important sources of fresh-water, on which many regions around the world depend, especially in semi-arid and arid regions. Protecting and maintaining groundwater is a difficult process, but it is very important to maintain an important source of water. The current study aims to assess the susceptibility of groundwater to pollution using the DRASTIC model along with the GIS environments and its tool boxes. A vulnerability map was created by relying on data collected from 55 wells surveyed by the researchers as well as archived records from governmental institutions and some international organizations. The results indicate that the region falls into three vulnerability functional zones , namely

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