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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
Sun Dec 01 2019
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis and Identification of New 2-Substituted-1,3,4-Oxadiazole Compounds from Creatinine and Study Their Antioxidant Activities
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Publication Date
Tue Feb 20 2024
Journal Name
Baghdad Science Journal
Some Results about Acts over Monoid and Bounded Linear Operators
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This study delves into the properties of the associated act V over the monoid S of sinshT. It examines the relationship between faithful, finitely generated, and separated acts, as well as their connections to one-to-one and onto operators. Additionally, the correlation between acts over a monoid and modules over a ring is explored. Specifically, it is established that  functions as an act over S if and only if  functions as module, where T represents a nilpotent operator. Furthermore, it is proved that when T is onto operator and  is finitely generated, is guaranteed to be finite-dimensional. Prove that for any bounded operator the following,  is acting over S if and only if  is a module where T is a nilpotent operator, is a

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Publication Date
Sun Sep 01 2024
Journal Name
Baghdad Science Journal
Some Results about Acts over Monoid and Bounded Linear Operators
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 الأثر V بالنسبة إلى   sinshT و خواصه قد تم دراسته في هذا البحث حيث تم دراسة علاقة الأثر المخلص والاثر المنتهى التولد والاثر المنفصل وربطها بالمؤثرات المتباينة حيث تم بهنة العلاقات التالية ان الاثر اذا وفقط اذا مقاس في حالة كون المؤثر هو عديم القوة وكذلك في حالة كون المؤثر شامل فان الاثر هو منتهي التولد اي ان الغضاء هو منتهي التولد وايضا تم برهن ان الاثر مخلص لكل مؤثر مقيد وك\لك قد تم التحقق من انه لاي مؤثر مقي

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Publication Date
Sun Jun 20 2021
Journal Name
Baghdad Science Journal
Projective MDS Codes Over GF(27)‎
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MDS code is a linear code that achieves equality in the Singleton bound, and projective MDS (PG-MDS) is MDS code with independents property of any two columns of its generator matrix.   In this paper, elementary methods for modifying a PG-MDS code of dimensions 2, 3, as extending and lengthening, in order to find new incomplete PG-MDS codes have been used over . Also, two complete PG-MDS codes over  of length  and 28 have been found.

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Publication Date
Wed Jun 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Improving the Activity of NiO-NiFe2 Catalyst by Na2O for Phenol Synthesis
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Publication Date
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
Theoretical Calculations of the Cross-sections for (n,α) and (n,xα) reactions on the Structural Material for Fusion Reactor 46-50Ti
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The biggest problem of structural materials for fusion reactor is the damage caused by the fusion product neutrons to the structural material. If this problem is overcomed, an important milestone will be left behind in fusion energy. One of the important problems of the structural material is that nuclei forming the structural material interacting with fusion neutrons are transmuted to stable or radioactive nuclei via (n, x) (x; alpha, proton, gamma etc.) reactions. In particular, the concentration of helium gas in the structural material increases through deuteron- tritium (D-T) and (n, α) reactions, and this increase significantly changes the microstructure and the properties of the structural materials. T

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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Pryparation, characterization and biological activity of new derivatives of 2-biphenyl-3-aminomethylimidazo(1,2-a)pyrimidine
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New Fourteen compounds were synthesized in four steps. The first step included synthesis of 2-biphenyl fused ring of imidazo(1,2- a)pyrimidine from the reaction of 2-aminopyrimidine and biphenyl phenacyl bromide . The second step was introduced aldehyde group from the reaction of 2-biphenyl fused rings of imidazo(1,2-a)pyrimidine with POCl3 in presence of DMF and CHCl3. 3-Carbaladehyde derivatives of fused imidazo/pyrimidine was reacted with different aromatic amines to afford new Schiff bases. These new 3- imines derivatives was reduced by using sodiumborohydride to yield another new 3-aminomethyl-2-biphenyl imidazo (1,2-a)pyrimidine derivatives in moderate yield .Some new prepared compounds were identified by melting point, FT- IR , 13C-

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Publication Date
Sat Dec 01 2012
Journal Name
Asian Journal Of Chemistry
Microwave assisted synthesis of new heterocyclic compounds: 1, 2, 3-triazoles and tetrazoles and study of their biological activity
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The work includes synthesis of 1,2,3-triazoles via click conditions and using the microwave irradiation starting from two synthesized azides: 2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl azide (5) and perfluorobutylethyl azide (10) and different terminal alkynes. It also includes microwave enhanced synthesis of tetrazoles via the reaction of two synthesized azides i.e., perfluorobutylethyl azide (10) and 1,5-diazidopentane (13) with benzoyl cyanide. Most of the prepared compounds have been characterized by: TLC, FT-IR, 1H NMR, 13C NMR, LC-MS and microelemental analysis

Publication Date
Sat Oct 01 2022
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Preparation and study effect of vacuum annealing on structure and optical properties of AgCuInSe<inf>2</inf> thin film
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Publication Date
Sun Jun 02 2019
Journal Name
Baghdad Science Journal
Studying Reactivity Relationships of Copolymers N-naphthylacrylamide with (Acrylicacid and Methylacrylate)
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            The organation ⁄monomer N-naphthylacrylamide (NAA) was prepared; subsequently the synthesized monomer was successfully copolymerized with acrylicacid (AA) and methylacrylate (MA) by free radical technique using dry benzene as solvent and benzoyl peroxide (BPO) as initiator. The overall conversion was kept low (≤ 10% wt/wt) for all studies copolymers samples. The synthesized monomer and copolymers were characterized using Fourier transform infrared spectroscopy (FT-IR), and their thermal properties were studied by DSC and TGA. The copolymers compositions were determined by elemental analysis. Kelen-Tudes and Finmman-Ross graphical procedures were employed to determine

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