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Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

Publication Date
Sun Jan 01 2023
Journal Name
International Journal Of Environmental Science And Development
Estimation of the Concentrations of Some Pollutants Resulting from the Use of Arabian Bakhour and Their Effect in Patients with Asthma in the City of Baghdad
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This research focus on studying 3 types of Bakhour in the markets of Baghdad city and assessing their impact on the quality of life for asthmatic whom used Bakhour at their houses through investigating particles physical properties, also estimating the levels of heavy metals (Cd, Cu, Mn, Pb and Zn), Particulate Matter PM2.5, PM10, Total Volatile Organic Compounds (TVOC) and formaldehyde (HCHO). The quality of life for asthmatic patients whom use Bakhour was assessing by Mini Asthma Quality of Life Questionnaire. The results indicated that shapes of Bakhour particles were irregular or spherical. Burning process generated the higher percent of PM ˂1μm. Type 2 Bakhour showed the highest percent of <1μm which was 73%.The amount of

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Publication Date
Sun Dec 01 2019
Journal Name
Al- Mohtaref Journal
Impact of The Use of Electronic Concept Mapping Strategy in Learning and Retaining Some of The Skills of The Ground-Moving Carpet in Women's Artistic Gymnastics
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The study aimed to identify the use of the electronic concept maps method in learning some of the skills of the floor exercises in the artistic gymnastics for third graders ,as well as to identify the best group between the two research groups (experimental And the officer to learn and retain some of the skills of the floor exercises in the artistic gymnastics of the research subject , and the experimental method was used and included the sample research on students of the collage of Physical Education and Sports Sciences/University of Baghdad, third grade, and has selected (10) Students for each group of The experimental and controlling groups randomly by lottery and after the completion of the period of implementation of the experiment wh

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Publication Date
Wed Jul 01 2015
Journal Name
Journal Of Educational And Psychological Researches
The impact of discrete realization strategy in the development of reflective thinking among students of Qur'an and Islamic education departments for the course of Islamic jurisprudence
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The paper aims to identify the impact of discrete realization strategy in the development of reflective thinking among students: (males/females) of Qur'an and Islamic education departments for the course of Islamic jurisprudence according to the variability of sex. The researcher used the experimental approach and adopted an experimental determination with a set part of the two groups (experimental and controlled). He selected the sample deliberately which consists of (147) students spread over four classes (experimental males/ experimental females/ controlled males/ controlled females), and it took last for an academic year of (2010-2011). He, then, prepared a post test to measure the reflective thinking with his five skills (skill of o

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Publication Date
Tue Nov 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Academic Accreditation From The point Of view The Teaching Staff Of Iraqi Expatriates And Its Impact On Strategic Performance Of Institutions Of Higher Education - Field Research
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Abstract

       The Research Includes Two Variables : First , Academic Accreditation with his dimensions ( Educational Context , Educational Inputs , Educational Process , Educational Outputs , Feedback ) , And The Second : Strategic Performance With His dimensions ( Financing , Satisfaction Stakeholders , Internal Processes , Learning And Growth ) , The Research Highlights On The Academic Accreditation System Which Is Considered A Major And Important Systems Can Through Which Administration Of Activities And Programs Institutions Of Higher Education , As This research aims to determine his relationship And The Extent Of Its Effect In The Strategic Performance , And It Includes The Research C

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Publication Date
Sun May 30 2021
Journal Name
Indian Journal Of Forensic Medicine & Toxicology,
Effect of Diabetes and Hypertension on Right Carotid Artery Intima Media Thickness and Variable Spectral Waveform Indices And Parameters in Relation To Age for Iraqi Patients
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Background: Arterial stiffness is related with atherosclerosis and cardiovascular disease events. Patients with atherosclerotic disease show to have larger diameters, reduced arterial compliance and lower flow velocities. Aim of study : To compare between patients of two age groups with concomitant diseases diabetes and hypertension in regard to intima media thickness and blood flow characteristics in order to estimate the blood perfusion to the brain via the common and internal carotid arteries. Subject and Methods : 40 patients with (diabetic and hypertension) diseases were enrolled , they were classified according to age. Color Doppler and B mode ultrasound was used to determine lumen Diameter (D), Intima – media thickness (IMT)

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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Physics: Conference Series
Synthesis and Characterization of new Manganese(II), Cobalt(II), Cadmium(II) and Mercury(II) Complexes with ligand [N-(3-acetylphenylcarbamothioyl)-2-chloroacetamide] and their Antibacterial Studies
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Abstract<p>Addition chloro acetyl isothiocyanate (C<sub>3</sub>H<sub>2</sub>ClNOS) with 3-Aminoaceto phenone (C<sub>8</sub>H<sub>9</sub>NO) to prepare a fresh Ligand [N-(3-acetyl phenyl carbamothioyl)-2-chloroacetamide](L). The ligand (L) behaves as bidentate coordinating through O and S donor with metal ions, the general formula of all complexes [M(L)<sub>2</sub>(Cl)<sub>2</sub>](M<sup>+2</sup> = Manganese(II), Cobalt(II), Cadmium(II) and Mercury(II)). Compounds were investigation by Proton-1, Carbon -13 NMR spectra (ligand (L) only), Element Microanalysis for C, N, H, O, S, Fourier-transform infrared, UV visible, Conductance</p> ... Show More
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Publication Date
Sun Jun 26 2022
Journal Name
International Journal Of Corrosion And Scale Inhibition
Theoretical and experimental studies of copper(II) and nickel(II) complexes derived from the ligand N-benzyl benzimidazole as corrosion inhibitors in ionic and bacterial media
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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Tripodal Tetradentate Ligand Type NS3 and its Complexes with Re(V), Ni(II), Cu(II), Zn(II), Cd(II), and Hg(II)
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This work represents the preparation of the starting material, 3-chloro-2-oxo-1,4-dithiacyclohexane (S) using a new method. This material was reacted with, 4-phenylthiosemicarbazide to give (H3NS3) as a tetradentate ligand H3L. New complex of rhenium (V) with this ligand of the formula [ReO(L)] was prepared. New complexes of the general formula [M(HL)] of this ligand when reacted with some metal ions where: M = Ni(II), Cu(II), Cd(II), Zn(II), Hg(II) have been reported. The ligand and the complexes were characterized by infrared, ultraviolet–visible, mass, 1H nuclear magnetic resonance and atomic absorption spectroscopic techniques and by (HPLC), elemental analysis, and electrical conductivity. The proposed structure for H3L with Re (V) i

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Publication Date
Mon Mar 01 2010
Journal Name
Iraqi J Pharm Sci,
Synthesis, Characterization and Antibacterial Activities of Ligand Type N2O4 Schiff base and its Novel Complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions
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The reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as magnetic susceptibility measurements. From the above data, the proposed molecular structu

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Antibacterial Activities of Ligand Type N2O4 Schiff base and its Novel Complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions.
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The reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as m

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