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Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N 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.

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Publication Date
Wed Jun 03 2015
Journal Name
Baghdad
Synthesis, characterization and Antibacterial of 2, 3 Dihydrobenzo Thiazole -2- Carboxylic acid complexes with some selected Metal ions.
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Publication Date
Sun Dec 04 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New 2-Quinolone Sulfonamide Derivatives
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A series of new 2-quinolone derivatives linked to benzene sulphonyl moieties were performed by many steps: the first step involved preparation of different coumarins (A1,A2) by condensation of different substituted phenols with ethyl acetoacetate. The compound A1 was treated with nitric acid to afford two isomers of nitrocoumarin derivatives (A3) and (A4). The prepared compounds (A2, A3) were treated with hydrazine hydrate to synthesize different 2-quinolone compounds (A5,A6) while the coumarin treated with different amines gave compounds (A7,A8). Then the synthesized 2-quinolone compounds (A5-A8) treated with benzene sulphonyl chloride to afford new sulfonamide derivatives (A9-A12). The synthesized compounds were characterized by FT-IR, 1H

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
On Semigroup Ideals and Right n-Derivation in 3-Prime Near-Rings
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 The current paper studied the concept of right n-derivation satisfying certified conditions on semigroup ideals of near-rings and some related properties. Interesting results have been reached, the most prominent of which are the following: Let M be a 3-prime left near-ring and A_1,A_2,…,A_n are nonzero semigroup ideals of M, if d is a right n-derivation of M satisfies on of the following conditions,
d(u_1,u_2,…,(u_j,v_j ),…,u_n )=0 ∀ 〖 u〗_1 〖ϵA〗_1 ,u_2 〖ϵA〗_2,…,u_j,v_j ϵ A_j,…,〖u_n ϵA〗_u;
d((u_1,v_1 ),(u_2,v_2 ),…,(u_j,v_j ),…,(u_n,v_n ))=0 ∀u_1,v_1 〖ϵA〗_1,u_2,v_2 〖ϵA〗_2,…,u_j,v_j ϵ A_j,…,〖u_n,v_n ϵA〗_u ;
d((u_1,v_1 ),(u_2,v_2 ),…,(u_j,v_j ),…,(u_n,v_n ))=(u_

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Publication Date
Wed Jan 01 2025
Journal Name
Iraqi Journal Of Materials
Silicon Nitride Nanostructures Prepared from n-type and p-type Silicon Targets
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Silicon nitride nanostructures were prepared by reactive sputtering technique using silicon targets with different types of electrical conductivity (n-type and p-type) and Ar:N2 gas mixing ratio of 70:30. The optical microscopy and spectroscopic characteristics of these films were determined in order to introduce the effect of target conductivity type on these characteristics. The results showed that using p-type silicon target would produce Si3N4 films with lower tendency to adsorb water vapor and other constituents of the atmospheric air, higher absorbance in the visible range 400-700nm, and lower variation in the energy band gap with film thickness than the Si3N4 films prepared from n-type silicon target.

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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
On Light Mapping and Certain Concepts by Using m_X N-Open Sets
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The aim of this paper is to present a weak form of -light functions by using -open set which is -light function, and to offer new concepts of disconnected spaces and totally disconnected spaces. The relation between them have been studied. Also, a new form of -totally disconnected and inversely -totally disconnected function have been defined, some examples and facts was submitted.

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Publication Date
Mon Apr 14 2014
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci
Synthesis and Characterization of Some O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime Derivatives
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In this study new derivatives of O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime (6-11)have been synthesized from the starting material p-chloro – E- benzaldoxime 1.Compound 2 was synthesized by the reaction of p-chloro – E- benzaldoxime with ethyl acrylate in basic medium. Refluxing compound 2 with hydrazine hydrate in ethanol absolute afforded 3. Derivative 4 was prepared by the reaction of 3 with carbon disulphide, treated of compound 4 with hydrazine hydrate gave 5. The derivatives (6-11) were prepared by the reaction of 5 with different substitutesof aromatic acids. The structures of these compounds were characterized from their melting points, infrared spectroscopy

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Publication Date
Sun Jul 01 2018
Journal Name
Journal Of Global Pharma Technology
Preparation, Characterization and Biological Activity of New Derivatives of 3-Cyclic Oxazepine, 3-Cyclic Lactam and 3- Aminomethyl Imidazo (1, 2-a) Benzthiazol
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In this work a series of fourteen new compounds were synthesized. Compound [1] was formed from the reaction of 2-aminobenzothiazole and p-bromophenacyl bromide. Aldehyde group [2] was obtained from the reaction of compound [1] with pocl3 in presence of DMF and CHCl3 .After that shiff bases have been synthesized from the reaction of compound [2] with different aromatic amine to give new shiff bases [3- 5]. These new shiff bases have been reduced to their corresponding amine [6-8] by means of sodium borohydride. Then reaction of shiff bases [3-5] with phenyl isocyanate gives 3-cyclic lactam derivatives [9-11]. 3-cyclic Oxazepine derivatives [12-14] were obtained by reaction of shiff bases [3-5] with succinic anhydride. These new formed co

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Theoretical and Experimental Study of Corrosion Behavior of Carbon Steel Surface in 3.5% NaCl and 0.5 M HCl with Different Concentrations of Quinolin-2-One Derivative
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)

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Publication Date
Wed Jun 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Studying the Factors Effects on the Flowability of ZnO-CuO/γAl2O3 Catalyst Through Hopper Before Tableting Process
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Publication Date
Sat Dec 01 2018
Journal Name
Indian Journal Of Natural Sciences
Determination of the Electron Density Variation for Ionosphere Layer Over Iraqi Zone Using IRI Model
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KA Hadi, AH Asma’a, IJONS, 2018 - Cited by 1

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