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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
Wed Jan 01 2020
Journal Name
Indian Journal Of Forensic Medicine And Toxicology
Continuous Flow Injection Analysis,Turbidmetric and Photometric Determination of Methyldopa Using a New Long Distance Chasing Photometer (NAG-ADF-300-2)
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A specific, sensitive and new simple method was used for the determination of methyldopa in pure and pharmaceutical formulations by using continuous flow injection analysis. This method is based on formation of ion pair compound between methyldopa and potassium hexacyanoferrate in acidic medium to obtain a yellow precipitate complex using long distance chasing photometer (NAG-ADF-300-2). The linear range for calibration graph was 0.05-35 mmol/L for cell A and 0.05-25 mmol/L for cell B, and LOD 1.4292 µg /200 µL for both cells with correlation coefficient (r) 0.9981 for cell A and 0.9994 for cell B, RSD% was lower than 0.5 % for n=8 for. The results were compared with classical method UV-Spectrophotometric at λ max=280 nm and turbi

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Publication Date
Tue Jan 01 2019
Journal Name
Iraqi Journal Of Agricultural Sciences
Role of calcium-regulating hormones, adipocytokines and renal function test in the progress of type 2 diabetes mellitus in a sample of Iraqi patients
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A cross-sectional study was conducted on 80 type 2 diabetic patients aged 20-60 years in Baghdad and 20 non diabetic persons as controls. Laboratory assessment of glucose related parameters; Fasting blood sugar (FBS), Glycated hemoglobin (HbA1c), Insulin and Insulin resistance (IR), renal function test; Blood urea, serum creatinine, Calcium (Ca) and Phosphorus (P), Calcium regulating hormones; Parathyroid hormone (PTH), calcitonin and vitamin D, cytokines, Adiponectin and Tumor necrosis factor (TNF-α) and comparison these parameters between patients and controls. The results: a high significant (p˂0.01) increase in FBG level in the patients (211.34 ± 11.20 mg/dl) as compared with control (85.89 ± 3.07 mg/dl). A high significant (p˂0.01

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Sttudy tthe oriienttattiion and diisttance ffacttors effffectts on tthe llower usablle ffrequency ((LUF)) over miiddlle eastt regiion
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In this research, the influence of the orientation and distance factors on the lowest usable frequency (LUF) parameter has been studied theoretically. The calculations of the (LUF) parameter have been made using the (VOACAP) international communication model for the connection links between the capital Baghdad and many other locations that distributed on different distances and directions over the Middle East region. The results shown in this study indicate there is a slight affection of the link direction (orientation) on the LUF parameter, while the influence of the distance factor is more significant on the values of the LUF parameter. The day/night effect appears for the long distance HF links (i.e. more than a 500 Km)

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Publication Date
Sun May 28 2023
Journal Name
Brazilian Journal Of Physics
An Analysis of the Tensor Force and Pairing Correlation on the Disappearance of Nuclear Magicity at N = 28 Region
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The effect of the tensor term in the Skyrme interaction has been estimated in calculating the static and dynamic nuclear properties in sd and fp-shell model spaces nuclei. The nuclear shell gaps have been studied with different Skyrme parameterizations; Skxta and Skxtb with tensor interaction, SkX, SkM, and SLy4 without tensor interaction, and Skxcsb with consideration of the effect of charge symmetry breaking. We have examined the stability of N = 28 for 42Si and 48Ca. The results showed that the disappearance of the magicity occurs in the shell closure of 42Si. Furthermore, excitation energy, quadrupole deformation, neutron separation energy, pairing energy, and density profile have also been calculated. Quadrupole deformation indicates a

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Publication Date
Sat May 01 2021
Journal Name
Key Engineering Materials
Influence of Cu Dopant on SnS Thin Films Characterization and Enhance Efficiency of p-SnS:Cu /n-Si Solar Cell
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Thin films Tin sulfide SnS pure and doped with different ratios of Cu (X=0, 0.01, 0.03 and 0.05) were prepared using thermal evaporation with a vacuum of 4*10-6mbar on two types of substrates n-type Si and glass with (500) nm thickness for solar cell application. X-ray diffraction and AFM analysis were carried out to explain the influence of Cu ratio dopant on structural and morphological properties respectively. SnS phase appeared forming orthorhombic structure with preferred orientation (111), increase the crystallinity degree and surface roughness with increase Cu ratio. UV/Visible measurement revealed the decrease in energy gap from 1.9eV for pure SnS to 1.5 for SnS: Cu (0.05) making these samples suitable f

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Publication Date
Thu Dec 01 2022
Journal Name
Indian Journal Of Heterocyclic Chemistry
Design, Synthesis, Theoretical Studies, and Effect of N-Mannich Base Ciprofloxacin Derivatives on the Activity of Some Transfer Enzymes
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The present report depicts a convenient route for the synthesis of new N-Mannich bases from Ciprofloxacin (CP) drug. The synthetic route started from the reaction CP drug with 2-mercaptobenzimidazole to give compound [A], the N-Mannich bases analogs of CP [A1-A8] were prepared by the reaction of CP derivative [A] with primary and secondary amine derivatives. The structure of the analogs was confirmed by spectral (1 HNMR and FTIR) and analytical data. This study also includes calculations of total energy and electrostatic potential. In addition, this research aimed to determine the effects of CP derivatives on the activity of various transferase enzymes in sera, such as serum glutamic-oxaloacetic transaminase (GOT) and Glutamate Pyruvate Tra

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis, characterization and antimicrobial Studies of complexes of some metal ions with 5(2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole
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A new series of Fe (III) , Co (II) , Ni (II) and Cu (II) complexes of the Schiff base, 5 (2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole were prepared and characterized .The imine behaves as a bidentate. The nature of bonding and the stereochemistry of the complexes were deduced from metal analyses, infrared, electronic spectra,magnetic susceptibility and conductivity measurements, an octahedral geometry was suggested for all complexes except the copper complex has a square planar geometry .preliminary in vitro tests for antimicrobial activity show that all the prepared compounds except iron complex display good activity to gram positive Staphelococcus aures and gram negative Escherchia coli.

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Publication Date
Wed Jun 10 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Early and delayed effect of 2% chlorhexidine on the shear bond strength of composite restorative material to dentin using a total etch adhesive
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Background: Lack of durability of the bond of the dental adhesive systems to tooth structure is one of the most important problems in tooth colored restorative work. This in vitro study was performed to evaluate the effect of 2% chlorhexidine gluconate(CHX) on dentin bond strength by using total etch adhesive system at twenty-four hours and three months of water storage. Material and methods:A flat dentin surface was prepared for forty sound human maxillary premolar teeth which were acid etched with 36% phosphoric acid gel after being divided randomly into four groups of ten teeth each according to storage time and CHX application, theCHX was applied for 60 seconds before adhesive application for groups I and III which were tested after twe

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Publication Date
Sat Jun 30 2007
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Anodic Polarization of Mild Steel in Saturated C a(OH)2 Contaminated with NaCl in Presence of NaNO2
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The corrosion  behavior  of mild sleet  in saturated  aerated  and de-aerated  Ca(OH)2 solution  was  investigated  using electrochemical measurements. The work was carried out with small coupons immersed in solutions containing different quantities of NaCl in presence of various NaN02 concentrations as corrosion inhibitors. It has been found thal:(1 ) In presence  of NaCl,  the time required  to reach O2  evolution potential  in de-aerated  Ca(OH)2 polarized  at  10μA/cm 2 is function of inhibitor concentration and it becomes lass as NaN02 increases compared with zero presence indicating the effectiveness of N

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Publication Date
Wed Jan 01 2025
Journal Name
Veterinary World
Comparison of the sequences of the viral capsid protein 1 and viral capsid protein 2 encoded genes in symptomatic and asymptomatic cases of canine parvovirus 2 in dogs
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Background and Aim: Canine parvovirus 2 (CPV-2) is a highly contagious virus that infects wild and domestic canines. Despite the use of a routine vaccination protocol, it is endemic in Iraq. The genetic drift of CPV-2 is a major issue worldwide because it abrogates virus control. In Iraq, there is a knowledge gap regarding the genetic sequences of asymptomatic and symptomatic CPV-2 cases. Therefore, this study aimed to perform a genetic analysis of viral capsid protein 1 (VP1) and viral capsid protein 2 (VP2), two major capsid-encoding genes, to demonstrate the possible role of certain mutations in triggering infection. Materials and Methods: Symptomatic and asymptomatic cases (n = 100/each) were tested by a polymerase chain reacti

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