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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 Jun 01 2023
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Pyridine and Pyrimidine Derivatives and Studying Their Biological Activities
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Heterocyclic systems, which are essential in medicinal chemistry due to their promising cytotoxic activity, are one of the most important families of organic molecules found in nature or produced in the laboratory. As a result of coupling N-(4-nitrophenyl)-3-oxo-butanamide (3) using thiourea, indole-3-carboxaldehyde, or piperonal, the pyrimidine derivatives (5a and 5b) were produced. Furthermore, pyrimidine 9 was synthesized by reacting thiophene-2-carboxaldehyde with ethyl cyanoacetate and urea with potassium carbonate as a catalyst. The chalcones 11a and 11b were synthesized by reacting equal molar quantities of 1-naphthaldehy

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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
A Study of structural and electrical properties ofCuIn (Sex Te1-x) 2 thin films
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structural and electrical of CuIn (Sex Te1-x)2

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Publication Date
Sat Apr 04 2020
Journal Name
Biochemical And Cellular Archives
SYNTHESIS, CHARACTERIZATION AND EVALUATION OF ANTIOXIDANT IN-VIVO AND IN-VITRO AND ANTIBACTERIAL FOR N-(3,4- DIHYDROXYBENZYLIDENE) ACETOHYDRAZONE-2-(BENZYLTHIO) BENZIMIDAZOLE
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Publication Date
Mon May 08 2017
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Structure, Diagnosis, and in the Vitro Antimicrobial evaluation of 2-amino pyridine-derived Ligand Schiff base and its complexes with Cu (II), Hg (II), Ni (II), Mn (II) and Co (II
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Publication Date
Thu Mar 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetics and Mass Transfer Study of Oleic Acid Esterification over Prepared Nanoporous HY zeolite
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A mathematical model was proposed to study the microkinetics of esterification reaction of oleic acid with ethanol over prepared HY zeolite catalyst. The catalyst was prepared from Iraqi kaolin source and its properties were characterized by different techniques. The esterification was done under different temperature (40 to 70˚C) with 6:1 for molar ratio of ethanol to oleic acid and 5 % catalyst loading.

   The microkinetics study was done over two period of time each period was examined individually to calculate the reaction rate constant and activation energy. The impact of the mass transfer resistance to the reactant was also investigated; two different studies have been accomplished to do this purpose.

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Publication Date
Wed Mar 30 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetics and Mass Transfer Study of Oleic Acid Esterification over Prepared Nanoporous HY zeolite
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A mathematical model was proposed to study the microkinetics of esterification reaction of oleic acid with ethanol over prepared HY zeolite catalyst. The catalyst was prepared from Iraqi kaolin source and its properties were characterized by different techniques. The esterification was done under different temperature (40 to 70˚C) with 6:1 for molar ratio of ethanol to oleic acid and 5 % catalyst loading.    The microkinetics study was done over two period of time each period was examined individually to calculate the reaction rate constant and activation energy. The impact of the mass transfer resistance to the reactant was also investigated; two different studies have been accomplished to do this purpose.    The e

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Publication Date
Tue Mar 24 2009
Journal Name
المؤتمر العلمي الثالث لكلية العلوم جامعة بغداد(24-26)اذار
دراسة الصفات الحركية لمتناظرات أنزيم الالنين امينو ببتيديزAAP II,I في ادرار المرضى المصابين بسرطان الجهاز البولي
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Publication Date
Mon Sep 01 2008
Journal Name
Journal Of Economics And Administrative Sciences
حول توزيع الطلب خلال فترة الانتظار عند خضوع الطلب لتوزيع گاما وفترة الانتظار للتوزيع اللوغاريتمي الطبيعي (I)
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سنقوم في هذا البحث باشتقاق توزيع الطلب خلال فترة الانتظار لنظام سيطرة على الخزين يخضع فيه الطلب لتوزيع گاما فيما يخضع وقت الانتظار للتوزيع اللوغايتمي الطبيعي، كما سيتم استخراج العزوم الأساسية لهذا المتغير ، الضرورية بدورها لاستخراج بعض مؤشرات النظام المذكور.

 

المصطلحات المستخدمة: التكامل المحيط، المستوي المركب، تكامل هانكيل، مستوى إعادة الطلب، الوقاية.

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Publication Date
Fri Jun 05 2026
Journal Name
Journal Of Physical Education
Analyzing the Reality of the Human and Financial Capabilities of Managing Basketball Sports Tournaments in Iraq from the Central Iraqi Federation, sub-federations, Referees, Premier League teams’ Point of View
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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
On (σ,τ)-Derivations and Commutativity of Prime and Semi prime Γ-rings
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Let R be a Г-ring, and σ, τ be two automorphisms of R. An additive mapping d from a Γ-ring R into itself is called a (σ,τ)-derivation on R if d(aαb) = d(a)α σ(b) + τ(a)αd(b), holds for all a,b ∈R and α∈Γ. d is called strong commutativity preserving (SCP) on R if [d(a), d(b)]α = [a,b]α(σ,τ) holds for all a,b∈R and α∈Γ. In this paper, we investigate the commutativity of R by the strong commutativity preserving (σ,τ)-derivation d satisfied some properties, when R is prime and semi prime Г-ring.

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