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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Thu Apr 25 2019
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
SYNTHESIS, CHARACTERIZATION AND STUDY THE ANTIBACTERIAL ACTIVITY OF SOME DISUBSTUTITED-1,3,4-OXADIAZOLE DERIVATIVES: SYNTHESIS, CHARACTERIZATION AND STUDY THE ANTIBACTERIAL ACTIVITY OF SOME DISUBSTUTITED-1,3,4-OXADIAZOLE DERIVATIVES
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The purpose of this study is to determine the useful of Schiff bases derivatives containing (oxazepine, tetrazole) rings with biological activity which can be used as drug and antimicrobial, the present work is started from [Binary (2,5(4,'4-diaminophenyl) – 1,3,4 – oxadiazole]. A variety of Schiff bases and heterocyclic (oxazepine, tetrazole) have been synthesis, and confirm that structures by physical properties , FTIR , 1H-NMR, 13C-NMR, elemental analysis, [Microbial study against three type of bacteria (staphylococcus aurea and klebsiella pneumonia) and (Canadida albncans) fungi].All analyzation performed in center of consulatation University of Jordan.

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Study the effect of fish on the optical properties of CuO membranes prepared in a way that thermal spraying chemical
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In this research study the effect of fish on the properties optical films thickness 1200-1800 and calculated energy gap Basra direct transport permitted and forbidden to membranes and urged decreasing values ??of Optical Energy Gap increase fish included accounts optical also calculate the constants visual as factories winding down and the refractive index and reflectivity membranes also by real part and imaginarythe dielectric constant

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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
ADSORPTION POTENTIAL FOR A MIXTURE OF CHEMICALLY AND THERMALLY TREATED CLAYS TO REMOVE ORANGE G DYE FROM WASTE-WATER: ADSORPTION POTENTIAL FOR A MIXTURE OF CHEMICALLY AND THERMALLY TREATED CLAYS TO REMOVE ORANGE G DYE FROM WASTE-WATER
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This study examined the adsorption behavior of anionic dye (orange G) from aqueous solution onto the raw and activated a mixture of illite, kaolinite and chlorite clays from area of Zorbatiya (east of Iraq).The chemical treatment involved alkali and acid activation. The alkali activation obtained by treated the raw clay (RC) with 5M NaOH (ACSO) and the acid activation founded by treated it with 0.25M HCl (ACH) and 0.25M  (ACS). The thermal treatment carried out by calcination the produce activated clay at 750oC for acid activation and 105oC for alkali activation. Batch

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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
Synthesized azodyes of 2-amino-1, 3, 4- thiadiazole - 5 - thiol
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Several azo dyes were synthesized through coupling reaetion of some substituted phenols and B.naphthol with diazonium salt of 2- amino-1,3-4- thiadiazol -5- thiol. All the synthesized compounds during this work were characterized using some speetral data (F.TIRand UV)andM.P . 2-[4 --Hydroxy napthyl-azo ] -1,3,4-Thiadiazol -5-Thiol • 2- [2-- hydroxy –4- NO2 – phenyl- azo]- 1,3,4 - Thiadiazol –5-Thiol. • 2- [3--Amino-4-Hydroxy phenyl –azo]-1,3,4 - Thiadiazol –5-Thiol. . • 2-[2--Amino-4-Hydroxy phenyl -azo]-1,3,4 - Thiadiazol –5-Thiol . • 2- [3--Amino-6- Hydroxy phenyl -azo]-1,3,4 - Thiadiazol –5-Thiol. • 2-[2-- Hydroxy- 5 – chloro – Pheny - azo]- 1,3,4 - Thiadiazol –5-Thiol . • 2- [4-- Hydroxy phenyl -azo] -1,

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Publication Date
Mon Apr 30 2018
Journal Name
Journal Of Materials Science: Materials In Electronics
H2S gas sensitivity of PAni nano fibers synthesized by hydrothermal method
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In this work, PAni nanofibers (NFs) are successfully synthesized via hydrothermal method. The structural, surface morphological, optical, electrical and H2S gas sensing properties have been investigated for PAni thin films deposited by spin coating technique. The XRD pattern reveals crystalline nature of PAni NFs with crystallite size of 9.2 nm. The SEM image of Polyaniline clearly indicates that the polymer possesses nanofiber like structure. The optical properties show that the optical energy gap follows allowed direct electronic transition calculated using Tauc’s equation. Intense hotoluminescence (PL) peaks at 309, 340 and 605 nm are observed. The electrical properties such as D.C. conductivity and Hall effect have been studied wher

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Mechanical Engineering Research And Developments
Effect of the shot peening surface treatment on the corrosion behavior of 2024-T3 aluminum alloy
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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
The study of the bending property of the epoxy (Ep / MgO) and (Ep/SiO2) composites in natural conditions and after immersion in chemical solution
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In this paper, a polymer-based composite material was prepared by hand Lay-up method consisting of epoxy resin as a base material reinforced by magnesium oxide powder once and silicon dioxide powder again and with different weight ratios (3, 6, 9 and 12) wt %. The three-point bending test was performed in normal conditions and after immersion in sulfuric acid. The results showed that the bending value decreased with the increase of the weighted ratio of the reinforcement material (MgO, SiO2). The Bending of samples reinforced by SiO2 was found to be less than the bending of samples reinforced by particles (MgO). For example, the bending of the SiO2 sample (0.32 mm) at the weighted ratio (3%) and for the MgO (0.18mm) sample at the weight

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Publication Date
Sun Sep 01 2024
Journal Name
Results In Engineering
Implementation of a control and monitoring system for a cathodic protection cell to mitigate localized corrosion in fixed and mobile steel structures
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
The Effect of Germination on Chemical Constituents of Broad Beans and Chickpeas Seeds
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This study was carried out to find out the effect of germination of broad beans and chickpeas seeds for different periods on their antinutritional factors content ( Trypsin inhibitor and Phytic acid ) and the chemical constituents of germination seeds compared with the control samples (ungerminated seeds) . The results indicated asignificant increase (P<0.05) in crude protein content as germination period proceeded.The highest values of 28.0% and 24.0% were reached on the sixth and fourth day for germinated broad beans and chickpeas respectively, The intial values were 25.6% and 23.5% for control samples, respectively. The content of raffinose,stachyose and verbascose were reduced as germination period proceeded, Stachyose and verbascose we

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
The Effect of Fluorine and Hydrogen Concentrations on the Chain Reaction of HF Chemical Laser
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A numerical investigation has been performed to examine the effect of fluorine concentration on the chain reaction mechanisms and parameters of hydrogen fluoride (HF) chemical laser. The practical difficulties associated with this type of lasers impose that an alternative route might be quite useful. Thus, particular attention was paid to develop a computer program to investigate various processes. The results of this computer simulation program proved their credibility when compared with the little published data. This computer program is called Reaction Rate Simulation Model (RRSM). An entirely new approach to emulate the reaction mechanisms has been followed. The effectiveness of reaction rates in the processes of HF lase

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