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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 Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis, structural study, antimicrobial activity and theoretical treatment of Cr(III), Ni(II), Pt(IV) and Zn(II) complexes with 2-hydroxy-4-Nitro phenyl piperonalidene
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The complexes of the 2-hydroxy-4-Nitro phenyl piperonalidene with metal ions Cr(III), Ni(II), Pt(IV) and Zn(II) were prepared in ethanolic solution. These complexes were characterized by spectroscopic methods, conductivity, metal analyses and magnetic moment measurements. The nature of the complexes formed in ethanolic solution was study following the molar ratio method. From the spectral studies, monomer structures proposed for the nickel (II) and Zinc (II) complexes while dimeric structures for the chromium (III) and platinum (IV) were proposed. Octahedral geometry was suggested for all prepared complexes except zinc (II) has tetrahedral geometry, Structural geometries of these compounds were also suggested in gas phase by using

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Physics: Conference Series
Synthesis and Characterization of new Manganese(II), Cobalt(II), Cadmium(II) and Mercury(II) Complexes with ligand [N-(3-acetylphenylcarbamothioyl)-2-chloroacetamide] and their Antibacterial Studies
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Abstract<p>Addition chloro acetyl isothiocyanate (C<sub>3</sub>H<sub>2</sub>ClNOS) with 3-Aminoaceto phenone (C<sub>8</sub>H<sub>9</sub>NO) to prepare a fresh Ligand [N-(3-acetyl phenyl carbamothioyl)-2-chloroacetamide](L). The ligand (L) behaves as bidentate coordinating through O and S donor with metal ions, the general formula of all complexes [M(L)<sub>2</sub>(Cl)<sub>2</sub>](M<sup>+2</sup> = Manganese(II), Cobalt(II), Cadmium(II) and Mercury(II)). Compounds were investigation by Proton-1, Carbon -13 NMR spectra (ligand (L) only), Element Microanalysis for C, N, H, O, S, Fourier-transform infrared, UV visible, Conductance</p> ... Show More
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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
SYNTHESIS AND CHARACTERIZATION OF NEW β-LACTAM DERIVATVE FROM SULFADIAZINE DRUG BY MANY STEPS: SYNTHESIS AND CHARACTERIZATION OF NEW β-LACTAM DERIVATVE FROM SULFADIAZINE DRUG BY MANY STEPS
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This research involved synthesis of new β-Lactam derivative from Azo compound[4-amino-N-(pyrimidine-2-yl)-3-(pyrimidine-2-yldiazenyl) benzene sulfonamide] (S1) record previously by many steps. Starting conversion the free amino group in an azo comp. to chloro acetamide derivative(S2), then reacted it with urea to give the oxazole ring  derivative (S3) that which containing free amino group. The condensation reaction between the amino group and P-bromobenzaldehyde to produce Shiff base (B14). Finally staudinger's cyclo addition reaction go run between the Shiff base derivative (B14) and chloro acetyl chloride in the presence of tri ethyl amine (Et3N) as Base catalyst and dioxane a

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Evaluating molecular study of the association of Glutathione S – Transferase GST (T1 , M1) genetic polymorphism in Iraqi Arab Femals with Type 2 Diabetes Mellitus and Coronary Artery Disease
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Coronary artery disease (CAD) is a major health concern and leading of death in individuals with type 2 diabetes mellitus (T2DM). Glutathione S – Transferase(GST) are known for their broad range of detoxification and in the metabolism of xenobiotics . The role of functional variants of these genes in the development of various disorder is proven. We investigated the possible role of these variants in the development of CAD in T2DM patients. In this case – control study a total of 60 patients (T2DM = 30 ; T2DM – CAD = 30) and 30 controls were included. Serum lipid profiles were measured and DNA was extracted from the blood samples. Multiplex PCR for GSTT1/M1 (present / null) polymorphism, were performed for genotyping of study pa

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Publication Date
Sat Sep 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Character ation of Novel (Co (II), Ni{11>, .cuM, Zn en>, and Cd(ll)) Binuclear Complexes of N, N- his [(2, 4, 6-trihydroxy metbyl)] Benzidine
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The Synthesis C!}f    a;  rw;v Schiff  base ligan-d .N  ' N  - bis(2> 4,6-

trjpr;diOXY meth)l) benz1dine l 6L] aAd its c.omplexes w.ith·  Co 1ll 1 , Ni('ll);

cu< I·>     Zn(ll) .and Cd(TJJ are  reported . The  ltgand   was  prepared  by  the

reaction           of          4,4-aniino-biphenyl            benzidine     with     2,4;6· tnliydro yace ophenon mQnohydmte ander  reflux in m tbaool as solvent and a few d

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Publication Date
Sun Jul 12 2020
Journal Name
Baghdad Science Journal
Spectroscopy Characterization of Ethylene Vinyl Acetate Degradation by Different Kinds of Accelerated Aging
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            This paper presents a sight about the chemical structure deformation of poly (ethylene-co-vinyl acetate) (EVA) samples according to the change ratio of rate constant values. Spectroscopy kinetics fluorescence curves are fitted for two characteristic wavelength domains of fluorescent intensities. The short wavelengths (320-400 nm) domain show spectra overlapping, while at long wavelengths (400-800 nm) domain spectra are arranged in regular for each specific accelerated aging time. The ratio of kinetics rate constant at long wavelengths to kinetics rate constant of short wavelengths is the criterion of the degree chemical structure deformation. Molar extrin

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Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Petroleum Research And Studies
A Numerical Study of Tertiary Oil Recovery by Injection of Low-Salinity Water
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The injection of Low Salinity Water (LSWI) as an Enhanced Oil Recovery (EOR) method has recently attracted a lot of attention. Extensive research has been conducted to investigate and identify the positive effects of LSWI on oil recovery. In order to demonstrate the impact of introducing low salinity water into a reservoir, simulations on the ECLIPSE 100 simulator are being done in this work. To simulate an actual reservoir, an easy static model was made. In order to replicate the effects of injecting low salinity water and normal salinity, or seawater, the reservoir is three-phase with oil, gas, and water. It has one injector and one producer. Five cases were suggested to investigate the effect of low salinity water injection with differen

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Publication Date
Sun Jun 21 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Enhancement of Aqueous Solubility and Dissolution Rate of Etoricoxib by Solid Dispersion Technique
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Etoricoxib (EXB) is a highly selective cox-2 inhibitor which belongs to the non-steroidal anti-inflammatory drug (NSAID). EXB is a class II drug according to the biopharmaceutical classification system (BCS), which possess a very low aqueous solubility in water.  In the present study, many trials were made to improve the aqueous solubility and dissolution rate of EXB by solid dispersion technique.

Eighteenth EXB formulas were formulated as a solid dispersion using a variety of hydrophilic polymers (as carriers)   including poloxamer 407 (PXM 407), poloxamer 188 (PXM 188) and polyethylene glycol 4000 (PEG 4000) at different drug: polymer ratios (1:1, 1:3 and 1:5). These formulas were prepared by two methods; solvent

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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
Generation of 16 Micrometer IR Laser by theOptical Pumping of CF4 Gas Molecules
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We report here the observation of 16 µm superradiance laser action generated from optical pumping of CF4 gas molecules (which is cooled to 140 Kº by a boil-off liquid-N2) by a TEA-CO2 laser 9R12 line. Output laser pulses of 7 mJ and 200 ns have been obtained.

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