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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
Mon Jun 08 2026
Journal Name
مجلة العميد
Portryal of Imam Ali (Peace be upon him) in the Poetry of Ibn Abi Al-Hadeed Al-Mo`atazali : Seventh `Alawiat Poems
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For poets to pay a great attention to the Islamic figures and their symbolism in Islam come as a prominent phenomenon in our literature . As there is an impact of them on the brilliant history commemorated by littérateurs . As a matter of fact ، the chronicle of Imam Ali Ibin Abi Talib (peace be upon him) falls in the orbit of the focus Ibn Abi Al-Hadid Al-Mu'tazili steers to in his poems . The current research study is to trace the portrayal of Imam Ali (peace be upon them) in the poetry of Ibn Abi Al-Hadid Al-Mu'tazili ، Seventh Alwiite Poems ، as there is no a study tacking such a conjecture before. In the article there are two axes : the introduction comes as first axis portraying Imam Ali Ibn Abi Talib (peace be upon him) in the wa

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
Synthesis, Spectral Identification, Antibacterial Evaluationand Theoretical Study of Co, Fe, Rh and Pd Complexes for 2-benzoylthiobenzimidazol
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A new novel series of metalcomplexes are prepared from reactions between 2-benzoylthio- benzimidazole (L) with metal salts of Co (II) , Fe(III) and Rh (III) , while Pd(II) complex was obtained by mixing ligandsof 2-benzoylthiobenzimidazole (L) as primary ligand and bipyridine (L/)as secondary ligand as well as palladium chloride as metal salt in an ethanoic medium. The geometry of these compounds were identified using C.H.N.microanalysis, Ultraviolet–visible, Fourier transforms infrared, magnetic susceptibility, molar conductivity and flame atomic absorption (A.A). From the dataobtained by these spectral analyses, the molecular structures for Rh and Fe complexes were proposed to be octahedral geometry. A square planar const

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
Synthesis, Spectral Identification, Antibacterial Evaluationand Theoretical Study of Co, Fe, Rh and Pd Complexes for 2-benzoylthiobenzimidazol
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A new novel series of metalcomplexes are prepared from reactions between 2-benzoylthiobenzimidazole (L) with metal salts of Co (II) , Fe(III) and Rh (III) , while Pd(II) complex was obtained by mixing ligandsof 2-benzoylthiobenzimidazole (L) as primary ligand and bipyridine (L/ )as secondary ligand as well as palladium chloride as metal salt in an ethanoic medium. The geometry of these compounds were identified using C.H.N.microanalysis, Ultraviolet–visible, Fourier transforms infrared, magnetic susceptibility, molar conductivity and flame atomic absorption (A.A). From the dataobtained by these spectral analyses, the molecular structures for Rh and Fe complexes were proposed to be octahedral geometry. A square planar construction is propo

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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Sat Jan 03 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Sun Dec 02 2012
Journal Name
Baghdad Science Journal
Preparation, Study and Theortical Treatment of Co(II) Ni(II) Cu(II) and Zn(II) Schiff Base Coplexes with Sodium [N-(hydroxyl naphtholidine) Glycine imino].
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Anew Schiff base (NaHL) has been prepared from the reaction between the salt of amino acid glycine with 2-hydroxy naphthaldehyde. By tridentate Schiff base of (ONO), donors were characterized by using U.V and spectrophotometer techniques. Complexes of Co(II) Ni(II) Cu(II) and Zn(II) ion with the ligand have been prepared, these complexes were identified by infrared, electronic spectral data, elemental analysis, magnetic moments, and molar conductivity measurements. It is concluded from the elemental analysis that all the complexes have (1:2) [metal:ligand] molar ratios, octahedral, with the exception to Zn(II) complex which have (1:1)[metal:ligand] molar ratio.

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Publication Date
Sun Sep 05 2010
Journal Name
Baghdad Science Journal
Synthesis,Structural and Biological studies of 4-[(1-phenyl-2,3-dimethyl-3-pyrozoline-5-one)azo]-N,N-dimethyl anline with some transition metal ions
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The present work includes the preparation and characterization of{Co(II) , Ni(II), Pd(II), Fe(III) , Ru(III),Rh(III), Os(III) , Ir(III) , Pt(IV) and VO(IV)}complexes of a new ligand 4-[(1-phenyl-2,3-dimethyl-3-pyrozoline-5-one)azo]-N,N-dimethylanline (PAD). The product (PAD) was isolated,studies and characterized by phsical measurements,i.e., (FT-IR), (UV) Spectroscopy and elemental analysis(C.H.N). The prepared complexes were identified and their structural geometric were suggested in solid state by using flame atomic absorption, elemental analysis(C.H.N), (FT-IR) and (UV-Vis) Spectroscopy, as well as magnetic susceptibility and conductivity measurements . The study of the nature of the complexes formed in( ethanolic solution) following t

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Publication Date
Sat Jan 01 2011
Journal Name
Trends In Network And Communications
Header Compression Scheme over Hybrid Satellite-WiMAX Network
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Publication Date
Tue Nov 19 2024
Journal Name
Baghdad Science Journal
On En- Prime Compactly Packed Acts over Monoid
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في هذا العمل تم دراسة المقاسات الاولية من النمطEn المرصوصة المكتضة ودراسة  تعيم هذا المفهوم الى مفهوم الآثار الاولية من النمط En المرصوصة المكتضة حيث تم دراسة بعض العلاقات والتشخيصات الخاصة بهذه المفاهيم حيت تم برهنت العلاقات الخاصة بمفهوم المقاسات الاولية من النمط En المرصوصة المكتضة ليكن ₩ مقاس و كل مقاس جزئي  هو اولي من النمط  En  فان المقاس ₩ هو مقاس اولي من النمط En مرصوص مكتض اذا و فقظ اذا كل مقاس جزئي د

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