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Decomposition of selected chlorinated volatile organic compounds by ceria (CeO 2)
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Chlorinated volatile organic compounds (CVOCs) are toxic chemical entities emitted invariably from stationary thermal operations when a trace of chlorine is present. Replacing the high-temperature destruction operations of these compounds with catalytic oxidation has led to the formulation of various potent metal oxides catalysts; among them are ceria-based materials. Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO2(111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB). We find that, the CeO2(111) surface mediates fission of the carbon–chlorine bonds in the CE, CA and CB molecules via modest reaction barriers. As a result of localization of excess electrons left behind after creation of oxygen vacancies, analogous fission over an oxygen vacant surface systematically necessitates lower energy barriers. Dehydrochlorination of CE and CA molecules preferentially proceeds via a dissociative addition route; however, subsequent desorption of vinyl and ethyl moieties requires less energy than surface assisted β C–H bond breakage. The profound stability of hydrocarbon species on the surface contributes to the observed deactivation of ceria at temperatures as low as 580 K under pyrolytic conditions. Adsorption of an oxygen molecule at an oxygen vacant site initiates decomposition of the adsorbed phenyl moiety. Likewise, adsorbed surface hydroxyl groups serve as the hydrogen source in the observed conversion of CB into benzene. A plausible mechanism for the formation of 1,4-dichlorobenzene incorporates abstraction of a para hydrogen in the CB molecule by an O− surface anion followed by chlorine transfer from the surface. Plotted conversion–temperature profiles via a simplified kinetic model against corresponding experimental profiles exhibit a reasonable agreement. The results from this study could be useful in the ongoing efforts to improve ceria's catalytic capacity for destroying CVOCs.

Publication Date
Sun Jun 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Characterization and Investigation the Antibacterial Activity of New Heterocyclic Compounds Derived From 4-(4`-methoxy benzoyloxy) benzaldehydethiosemicarbazone
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  4-Thiazolidinone were synthesized by three steps,the reaction of ansoyl chloride with 4hydroxy benzaldehyde to give 4-(4`-methoxy benzoyloxy) benzaldehyde[I].The reaction of later compound with thiosemicarbazideled to formation thiosemicarbazon [II] and the reacted thiosemicarbazone with chloro acetic acid in CH3CO2Na medium to yield 4- thiazelidinone compound[III].The 4-thiazolidinone [III]was used as a key intermediates to synthesis new compounds, compound[IV] synthesized from the reaction [III] with acetic anhydride, while the reaction of compound [III] with amines to yield azo compound[V]a,b,c. The azo compound reacted with benzoyl chloride or anisole chloride in basic medium to get a new esters compound[VI]a,b. Also, synthesi

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Publication Date
Tue Feb 28 2023
Journal Name
Iraqi Journal Of Science
Study Antibacterial Activity of Crude Capparis spinosa L. Extracts Against Helicobacter pylori Infection and Determine Their Bioactive Compounds
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The antibacterial activity of Capparis spinosa L. extracts obtained from Baghdad was evaluated against six clinical bacteria isolates of Helicobacter pylori. The results presented in this work demonstrated that the leaves extract showed a significant effect against bacteria as compared to the root and fruit extracts at 100 mg/ml concentration, with inhibition zone ranging from 12.0 to 30.7 mm in each bacteria strain. The end results of GC-MS analysis indicated that the ethanol extracts of caper have a lot of active chemical compounds, including twenty-five, eighty-two and sixty-eight phytoconstituent compounds, that are distinguished in the extracts of roots, leaves and fruits with C. spinosa L. respectively. I

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Publication Date
Sun May 26 2019
Journal Name
Iraqi Journal Of Science
Evaluation of Compounds Extracted from Eight Genera of Wild Mushrooms from Nigeria for Anti-cell Proliferation Activity in Vitro
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     Mushrooms have bioactive compounds that have antimicrobial, anti-cancer and antioxidant activities among other medicinal benefits. In the present study, we examined the anti-cell proliferation activities of mushrooms from eight genera obtained from the wild in Nigeria. Saccharomyces cerevisiae was used as a model organism to screen mushroom extracts for anti-cell proliferation activity. Polyphenols, high molecular weight polysaccharides and low molecular weight compounds from aqueous extracts were obtained from the test mushrooms using methanol and water respectively. The extracts were screened in vitro at different concentrations of extracts with the CyQuant cell proliferation assay. The high molecular

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Publication Date
Fri Jan 26 2024
Journal Name
Iraqi Journal Of Science
Influence The Effectiveness of Compounds Produced From Algae Oscllatoria Princeps Agains t Bacteria and Detected of Some Fatty Acids
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In this study Oscillatoria princeps were isolated ،purified and identification
from water canal in Almustansiriah University . BG-11 culture media was used for
their cultivation in suitable laboratory conditions (25c°, 200μE/mP
2
P/sec) for 16:8 hrs.
Light: dark. Each culture was harvested at the end of exponential phase .Organic
solvents used for extraction was Chloroform: methanol at 2:1 to extract the crude
active Intracellular and Extracellular substances, and evaporated down to dryness.
Antibacterial activity of these different extracts were evaluated against 10 strains of
gram positive bacteria and gram negative bacteria, Agar diffusion method was used
in this evaluation. Results showed that the int

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach
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  Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)23-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density 2ρ(r), the local energy density

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and characterization Studies of Metal Complexes with Schiff base derived from 4-[5-(2-hydoxy-phenyl)-[1,3,4-oxadiazol-2-ylimino methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
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New metal complexes of the ligand 4-[5-(2-hydoxy-phenyl)-[1,3,4- oxadiazol -2-ylimino methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one (L) with the metal ions Co(II), Ni(II), Cu(II) and Zn(II) were prepared in alcoholic medium. The Schiff base was synthesized through condensate of [4-antipyrincarboxaldehyde] with[2-amino-5-(2-hydroxy-phenyl-1,3,4- oxadiazol] in alcoholic medium . Two tetradentate Schiff base ligand were used for complexation upon two metal ions of Co2+, Ni2+, Cu2+ and Zn2+ as dineucler formula M2L2.4H2O. The metal complexes were characterized by FTIR Spectroscopy, electronic Spectroscopy, elemental analysis, magnetic susceptidbility measurements, and also the ligand was characterized by 1H-NMR spectra, and m

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization of New Metal Complexes of Co (II), Cu (II), Cd (II) and Ru (III) from azo ligand 5-((2-(1H-indol-2-yl)ethyl) diazinyl)-2- aminophenol, Thermal and Antioxidant Studies
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A novel metal complexes Cu (II), Co (II), Cd (II), Ru (III) from azo ligand 5-((2-(1H-indol-2-yl)
ethyl) diazinyl)-2-aminophenol were synthesized by simple substitution of tryptamine with 2-aminophenol.
Structures of all the newly synthesized compounds were characterized by FT IR, UV-Vis, Mass spectroscopy
and elemental analysis. In addition measurements of magnetic moments, molar conductance and atomic
absorption. Then study their thermal stability by using TGA and DSC curves. The DCS curve was used to
calculate the thermodynamic parameters ΔH, ΔS and Δ G. Analytical information showed that all complexes
achieve a metal:ligand ratio of [1:1]. In all complex examinations, the Ligand performs as a tri

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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Estimating and Analyzing Food Security Indicators in Selected Arab Countries for the Period (1996 - 2012)
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        The study hypothesize that the majority of Arab countries  show a poor agricultural economic efficiency which resulted in a weak productive capacity of wheat in the face of the demand, which in turn led to the fluctuation of the rate of self-sufficiency and thus increase the size of the food gap. The study aims at estimating and analyzing the food security indicators for their importance in shaping the Arabic agricultural policy, which aims to achieve food security through domestic production and reduce the import of food to less possible extent. Some of the most important results reached by the study were that the increase in the amount of consumption of wheat in the countries of t

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Publication Date
Thu Aug 04 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Mutual Impact between Current Account status and selected Total Variables Iraq : study status 2004-2019
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The flexibility of interaction between the movement of macroeconomic variables that affect and are affected by the balance of payments, especially the movement of the current account, implies a perception of the maturity of economic development and what the theory assumes from the launch of a wide range of economic movement that varies in the degree of its influence according to the level of economic development and the vitality of the internal/external overlap relations through the assumed response to the movement of the macroeconomic variables. On this basis, it is possible to estimate the soundness and rationality of the economic decision taken that takes into account the required reciprocal repercussions between the current a

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Intelligent Systems
Trip generation modeling for a selected sector in Baghdad city using the artificial neural network
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Abstract<p>This study is planned with the aim of constructing models that can be used to forecast trip production in the Al-Karada region in Baghdad city incorporating the socioeconomic features, through the use of various statistical approaches to the modeling of trip generation, such as artificial neural network (ANN) and multiple linear regression (MLR). The research region was split into 11 zones to accomplish the study aim. Forms were issued based on the needed sample size of 1,170. Only 1,050 forms with responses were received, giving a response rate of 89.74% for the research region. The collected data were processed using the ANN technique in MATLAB v20. The same database was utilized to</p> ... Show More
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