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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
Sat Sep 01 2018
Journal Name
Journal Of Global Pharma Technology
Synthesis and Characterization of Some New Pyrazole Derivatives
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This work contain many steps starting from esterification of isophthalic acid to yield diester compound [I] which was converted to their acid hydrazide [II], then the later compound reacted with ethylacetoacetate to yield pyrazol-5-one compound [III]. Afterword added acetyl chloride to give the compound [IV], thereaction of this compound with theiosemicarbazide ledto produce a new carbothioamide compound [V], Which was reacted with ethyl chloro acetate to yield thethioxoimidazolidin compound [VI]. The condensation reaction of this compound with different substituted aldehyde give new alkene derivatives[VII]a-d. The synthesized compounds were characterized by melting points , FT-IR ,1H-NMR and Mass spectroscopy .

Publication Date
Mon Sep 01 2014
Journal Name
Scholars' Press
Liquid Crystals of 2,4-Substituted-1,3-Thiazole Derivatives
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A new compounds of 2,4-substituted-1,3- thiazole containing amines [I] and [II], Schiff bases [IV] and [V], amides [VI]-[X],esters [XI] - [XIII], thiazolidinones [XIV]-[XVIII] and 1,3-oxazepines [XIX]-[XXV] were Synthesized and characterized by melting points, FTIR spectroscopy, elemental analysis, 1HNMR,13CNMR, dept135and Mass spectroscopy. The liquid crystalline properties of the synthesized compounds were verified by using hot-stage polarizing optical microscopy (POM) and differential scanning calorimeter (DSC). The compound [I] was found to be nematic textures (N). The first series of this study [II]n display only enantiotropic nematic phase when n=1-5 while the compounds with n =6-8 display two mesophasese smectic C(SmC) and nematic ph

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Publication Date
Thu Mar 02 2023
Journal Name
8th Engineering And 2nd International Conference For College Of Engineering – University Of Baghdad: Coec8-2021 Proceedings
Using WO3/AlPO4 as a solid catalyst for the transesterification of waste edible oils
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AlPO4 catalysts supported with WO3 were prepared by impregnating the catalysts with ammonium metatungstate. The catalysts were checked by X-ray Diffraction (XRD), AFM, and SEM; also, the catalysts analysis was done by X-Ray (EDX). Finally, the N2 adsorption-desorption was used to measure the pore volume and surface area of the catalyst. The prepared catalyst has a surface area of 185.83 m2/g, pore volume of 0.645 cm3/g at a calcination temperature of 500°C for 3 hrs, and particle size of AlPO4 with an average of 35.36 nm. Transesterification of edible oil using WO3/AlPO4 was performed, it was observed that WO3/AlPO4 catalysts give high conversion of edible oil, and this is attributed to the high surface area, smaller particle size, and the

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Co-digestion of Shumblan with Different Wastes as a Source for the Biogas Production
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Shumblan (SH) is one of the most undesirable aquatic plants widespread in the irrigation channels and water bodies. This work focuses on boosting the biogas potential of shumblan by co-digesting it with other types of wastes without employing any chemical or thermal pretreatments as done in previous studies. A maximum biogas recovery of 378 ml/g VS was reached using shumblan with cow manure as inoculum in a ratio of 1:1. The methane content of the biogas was 55%. Based on volatile solid (VS) and C/N ratios, biogas productions of 518, 434, and 580 ml/g VS were obtained when the shumblan was co-digested with food wastes (SH:F), paper wastes (SH:P), and green wastes (SH:G) respectively. No significant changes of methane contents were observ

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
The Combined Action of Zeolite and Chlorinated Rubber as Flame Retardants for Epoxy Resin
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In this work , the effect of chlorinated rubber (additive I), zeolite 3A with chlorinated rubber (additive II), zeolite 4A with chlorinated rubber (additiveIII), and zeolite 5A with chlorinated rubber (additive IV), on flammability for epoxy resin studied, in the weight ratios of (2, 4, 7,10 & 12%) by preparing films of (130x130x3) mm in diameters, three standard test methods used to measure the flame retardation which are ; ASTM : D-2863 , ASTM : D-635 & ASTM : D-3014. Results obtained from these tests indicated that all of them are effective and the additive IV has the highest efficiency as a flame retardant.

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Publication Date
Tue Dec 23 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The Effect of Acidity Level on Ions Released and Corrosion of Metal Orthodontic Appliances at Different Time Intervals (An In vitro Study)
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ABSTRACT Background: This study measured the effects of three parameters pH value, length of immersion and type of archwire on metal ions released from orthodontic appliances. Materials and Methods: Ninety maxillary halves simulated fixed orthodontic appliances that were immersed in artificial saliva of different pH values (6.75, 5 and 3.5) during 28 day period. Three types of archwires were used: stainless steel, nickel titanium and thermal activated nickel titanium. The quantity of nickel and chromium ions was determined with the use of atomic force spectrophotometer while iron ions by spectrophotometer. Each orthodontic set was weighted two times, before the ligation and immersion in the artificial saliva and after 28 days at the end of

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
AComparative Qualitative and Quantitative Study of Anthraquinone Derivatives in the Roots of Rheum ribes and Rheum emodi by HPLC
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High performance liquid chromatography was applied for the separation and identification of four antharquinone derivatives, aloe emodin, emodin, chrysophanol and physcion. The separation was carried out using Eurospher 100, C18 column (4.6 mm i.d. x 250 mm, 5 µm) under the following conditions: acetonitile (solvent A) and water: acetic acid (99.9: 0.1 v/v, pH 3.5)( solvent B) as a mobile phase with isocratic elution with 30% solvent B at flow rate 0.8 ml/min. The detection wavelength was set at 254 nm. The four antharquinone derivatives were isolated from the Iraqi rhubarb, Rheum ribes root by preparative TLC, their structures were identified by 1H NMR and used as standards for HPLC analysis. The percentages of alo

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Antimicrobial Evaluation for New Esters Derivatives Containing Two 1, 3, 4-Oxadiazole Units
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     This work includes the synthesis of new ester compounds containing two 1,3,4-oxadiazole rings, 15a-c and 16a-c. This was done over seven steps, starting with p-acetamido-phenol 1 and 2-mercaptobenzoimidazole 2. The structure of the products was determined using FT-IR, 1H NMR, and mass spectroscopy. The evaluation of the antimicrobial activities of some prepared compounds was achieved against four types of bacteria (two types of gram-positive bacteria; Staphylococcus aureus and Bacillus subtilis, and two types of gram-negative bacteria, Pseudomonas aeruginosa and E. Coli), as well as against one types of fungus (C. albino). The results show moderate activit against the study bacteria, and the theoretical analysis of the toxi

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Publication Date
Tue Dec 01 2020
Journal Name
Surfaces And Interfaces
Corrosion performance of electrospinning nanofiber ZnO-NiO-CuO/polycaprolactone coated on mild steel in acid solution
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Publication Date
Tue Sep 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Corrosion and Galvanic behavior of Copper, Carbon steel and Zinc Couples in (3.5 %wt) Nacl Solution
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The galvanic corrosion of the (Cu - Fe), (Cu - Zn) and (Fe - Zn) couples have been investigated in 3.5% NaCl solution, 40ºC, different velocities (Re = 5000, 10000 and 15000) and different area ratio’s of cathode to anode (AR= 0.5,1 and 2), by using commercial metal pipe (cylindrical tube).The Zero Resistance Ammeter has been used to measure the galvanic current (Ig) and galvanic potential (Eg) with time. The galvanic current density increases with increasing velocity (Re) and the area ratio (AR). The galvanic potential (Eg) is shifted to less negative with increasing velocity (Re) and the area ratio (AR). A statistical relations for the galvanic current density and galvanic potential as a function of (Re). and the area ratio had been

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