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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 Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
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The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Ovonic Research
Study structure and optical properties of Ag2Se, Ag2Se0. 8Te0. 2 and Ag2Se0. 8S0. 2 thin films
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Silver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2

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Publication Date
Fri Oct 01 2021
Journal Name
Journal Of Engineering
Analytical and Experimental Study of the Piles Cap Normal and Light Weight Aerated Concrete: Literature Review
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The main objective of this study is to understand the work of the pile caps made of lightweight aerated foam concrete and study the many factors affecting the ability and the capacity of the shear. The study was done by analyzing previous practical and theoretical experiences on the reinforced concrete pile caps. The previous practical results indicated that all specimens failed by shear diagonal compression or tension modes except one specimen that failed flexural-shear mode. Based on test specimens' practical results and behavior, some theoretical methods for estimating the ultimate strength of reinforced concrete pile caps have been recommended, some of which evolved into the design documents available on the subject.

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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
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Monemer and Polymers Containing Hetero Cyclic Rings With Study of Their Physical Properties.
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Number of new polyester and polyamide are prepared as derivatives from 5,5`-(1,4-phenylene)-bis-(1,3,4-thiadiazole-2-amine) [C1], three series of heterocyclic compounds were synthesized.The first series includes the Schiff base [C2] prepared from the reaction between compound [C1] with p-hydroxy benzaldehyde in presence of acetic acid and absolute ethanol , then these derivatives have reaction with maleic anhydride , phthalic anhydride and sodium azide, respectively to obtain the compounds [C3-5] contaning (oxazepine and tetrazole) rings.The third series of compounds [C1-5] has transformed to their polymers [C6-15] by reaction with adipoyl chloride and glutroyl chloride , respectively. The reaction was followed by T.L.C and ident

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Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Design and study the effect of inner bore diameter on the magnetic and optical properties of the unipolar lens
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    Many designs have been suggested for unipolar magnetic lenses based on changing the width of the inner bore and fixing the other geometrical parameters of the lens to improve the performance of unipolar magnetic lenses. The investigation of a study of each design included the calculation of its axial magnetic field the magnetization of the lens in addition to the magnetic flux density using the Finite Element Method (FEM) the Magnetic Electron Lenses Operation (MELOP) program version 1 at three different values of current density (6,4,2 A/mm2). As a result, the clearest values and behaviors were obtained at current density (2 A/mm2). it was found that the best magnetizing properties, the high

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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
Mon Mar 13 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Periodontal Health Status and Assessment of Osteocalcin levels in Saliva of Diabetic Patients and Systemically Healthy Persons (Comparative study)
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ABSTRACT Background: Diabetes and periodontitis are complicated prolonged disorders through a recognized two-way association. There is elongated-conventional mark that hyperglycaemia in diabetes is affected on immune-inflammatory response and disturb the action of osteoclast and in balance bone turnover, which might rise the person vulnerability to the progress of prolonged periodontitis. Osteocalcin is one of the greatest plentiful matrix proteins originate in bones and produced absolutely there. Small osteocalcin crumbles are noticed in regions of bone remodeling and are in fact degradation products of the bone matrix, that is released outside cells into the Gingival Crevicular Fluid (GCF) and saliva after destruction of periodontal tissu

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Analysis of liquidity and profitability of general price level changes Applied Study State company for Glass and Ceramic industry
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     The accountants are preparing the financial statements under the Monetary Unit Stability Assumption without taking into consideration the changement of prices for the monetary unit. The income statement accounts containing different items of expenses and revenues. These items are not paid or obtained at one date, because the value of monetary unit is changing from one date to another , also the financial position contains different items of current and fixed assets, also contains different items of long-term liabilities and ownership rights, the continuity of applying historical cost principle will make the financial statements misleading, The adoption of financial analyst of these statements will affects

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Crossref
Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
AComparative Qualitative and Quantitative Study of Anthraquinone Derivatives in the Roots of Rheum ribes and Rheum emodi by HPLC
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High performance liquid chromatography was applied for the separation and identification of four antharquinone derivatives, aloe emodin, emodin, chrysophanol and physcion. The separation was carried out using Eurospher 100, C18 column (4.6 mm i.d. x 250 mm, 5 µm) under the following conditions: acetonitile (solvent A) and water: acetic acid (99.9: 0.1 v/v, pH 3.5)( solvent B) as a mobile phase with isocratic elution with 30% solvent B at flow rate 0.8 ml/min. The detection wavelength was set at 254 nm. The four antharquinone derivatives were isolated from the Iraqi rhubarb, Rheum ribes root by preparative TLC, their structures were identified by 1H NMR and used as standards for HPLC analysis. The percentages of alo

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