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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
Thu Aug 08 2024
Journal Name
New Materials, Compounds And Applications
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

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Publication Date
Tue May 10 2011
Journal Name
Al-qadisiyah Journal For Science
Synthesis and Characterization of 2-amino -5-phenyl-1,3,4-Oxadiazole Complexes with Selected Metal Ions.
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The new bidentate ligand 2-amino-5-phenyl-1,3,4-oxadiazole (Apods) was prepared by the reaction of benzaldehyde semicarbazone with bromine and sodium acetate in acetic acid gave. The prepared ligand was identified by Microelemental Analysis, FT.IR, UV-Vis and 1HNMR spectroscopic techniqes. Treatment of the prepared ligand with the following selected metal ions (MnII, CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2].The prepared complexes were characterized using flame atomic absorption, (C.H.N)Analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by Mohr metho

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Publication Date
Sat Nov 04 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization, Anti-Inflammatory, and Antimicrobial Evaluation of New 2-Pyrazolines Derivatives Derived from Guaiacol
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Abstract:         Chalcones were used to synthesis series of 2-pyrazoline derivatives and evaluated their antimicrobial and anti-inflammatory activities        (E)-1,3-diphenylprop-2-en-1-one (1-5) were synthesized by Claisen-Schmidt Condensation method through the reaction of acetophenone with five various para substituted benzaldehyde in presence of KOH, the reaction monitoring by TLC and the result intermediates were checked by melting point and FT-IR Various 2-Pyrazoline derivatives were prepared by one pot reaction that involved the refluxing of (E)-1,3-diphenylprop-2-en-1-one (1–5) and Hydrazine monohydrate in the presence of glacial acetic acid for 24 hours at a temperature of (45–50) °C fo

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Publication Date
Mon Jan 20 2020
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
New N-triaryl-substituted polyamides materials as light Emitters for semiconductors applications
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     In this work, new di-acid monomers 4, 4’-di-carboxillic-2”-chloro-4”- nitro triphenylamine (Di-CO2H-1), 4, 4’- di-carboxylic -2”,4”,6”-trichloro-triphenylamine (Di-CO2H-2) were synthesized by reaction of p-cyanobenzofluride with two aromatic amines (2-chloro 4-nitro aniline and 2,4,6-trichloro aniline by aromatic nucleophilc substitution method to produce two di cyano intermediates compounds 4, 4’-Dicyano-2”-chloro-4”- nitro triphenylamine (Di-CN1) and 4, 4’-dicyano-2”,4”,6”-trichloro-triphenylamine (Di-CN2) which form final di-carboxylic monomers after alkaline hydrolysis. Finally, these monomers react with two different arom

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Publication Date
Sat Jun 02 2001
Journal Name
Comparative Parasitology
Neoechinorhynchus iraqensis sp. n.(Acanthocephala: Neoechinorhynchidae) from the Freshwater Mullet, Liza abu.
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Neoechinorhynchus iraqensis sp. n.(Acanthocephala: Neoechinorhynchidae) from the Freshwater Mullet, Liza abu.

Publication Date
Wed Jun 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
Competitiveness of an enterprise under a flexible manufacturing system. Manufacturing strategy and flexibility - Case study
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The research has designed for studying the relationship between manufacturing strategy and its flexibility under the flexible manufacturing system with their reflection on the competitive environmental performance of the firm. To interpret and tackle the problem, a hypothesis has formulated stating that “ the competitive performance of a firm is interpreted by the manufacturing strategy and flexibility which are derived from the firm and its business  strategies under the flexible manufacturing system”. Related literatures with their theoretical dissertations, which enhanced the thoughtful content, have analyzed. An illustrative case study on the flexible manufacturing system at Toyota Motors Corporation working at the g

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Publication Date
Sun Dec 31 2023
Journal Name
Iraqi Geological Journal
A Comparative Reservoir Study of Zubair and Nahr Umr Formations in Subba Oilfield, Southern Iraq
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The lower Cretaceous sandstones of Zubair and Nahr Umr formations are the main producing reservoirs in Subba oilfield in southern Iraq. Key differences in their petrophysical and depositional attributes exist affecting their reservoir characteristics. The evaluation of well logs and core porosity-permeability data show better reservoir properties in Nahr Formation. The Litho-saturation logs indicate greater thickness of oil-saturated reservoir units for Nahr Unr Formation associated with lower values of shale volume, and higher values of effective porosity. In addition, higher values of permeability for Nahr Umr Formation is suggested by applying porosity-irreducible water saturation cross plot. The reducing reservoir quality of Zub

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Publication Date
Thu May 28 2020
Journal Name
Journal Of Generic Medicines: The Business Journal For The Generic Medicines Sector
Determinants of national drug products acceptance across patients, pharmacists, and manufacturers: A mixed method study
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Introduction

The national pharmaceutical industry is pivotal for both the health sector and the national economy. This study aims to identify determinants of national drug products acceptance. The objectives of this study were to quantitatively measure the level of patient and community pharmacist acceptance of national drug products available in community pharmacies and to qualitatively explore the barriers facing national pharmaceutical companies and investigate the suggested solutions.

Methods

This cross-sectional study used an explanatory mixed method design. It was conducted in Baghdad, Iraq from July through October 2018. The stud

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Publication Date
Fri Jan 01 2016
Journal Name
Arpn Journal Of Engineering And Applied Sciences
Implementation And Evaluation Of Apm 2.6 - Controlled Quadcopter With Aerial Imagery As A Case Study
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Publication Date
Thu May 04 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Morphological and Histological Study Of The Cerebrum In A Nocturnal Bird Species (Barn Owl)TytoAlba
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Morphological and histoarchitecture aspects on the cerebrum of (barn owl) were made
to find outthe cerebrum size, design and the description of cerebral region components at the
light microscopic level by using Haematoxylin – Eosin and periodic acid schift (PAS)
stain methods. The result of the morphological aspects revealed that the cerebrum was large
and an obtuse triangle in shape, its surface had a slight furrow. Sagittal sections revealed
the location, arrangement and size of pallial and subpallial cerebral divisions. The result of
the microscopic examinations indicated that the large and massive hyperpallium (wulst) was
thick,hypertrophied wired, and multilaminate structure reflect their wider ste

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