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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
Sun Oct 01 2017
Journal Name
International Journal Of Science And Research
Synthesis, Spectroscopic Studies and Biologically Active of Uracil and Mixed Ligand with Aluminum (III)
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New complexes of Al(III) such as [Al (Ura) (Phen) (OH2) Cl ] Cl. 2H2O, [Al(Ura)2(OA)(OH2)Cl].H2O and [Al(Ura)3Cl3]H2O type, where (Ura)=Uracil, (Phen)= 1,10-Phenanthroline monohydrate and (OA)= Oxalic acid dihydrate, were prepared. The elemental microanalysis, FT.IR, electronic spectra, and magnetic susceptibility as well as the conductivity measurements are characterized. For isolated three complexes for six coordinated of Al(III) are proposed with molecular formulas that depend on the nature of (Ura), (Phen) and (OA) present. The suggested molecular structure into all complexes for aluminum ion is octahedral geometries .The antibacterial efficacy was examined from metal salt (AlCl3), ligands and metal complexes into the pathogenic bacteri

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Publication Date
Tue Oct 08 2002
Journal Name
Iraqi Journal Of Laser
Laser Detection and Tracking System Using an Array of Photodiodes with Fuzzy Logic controller
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In this work laser detection and tracking system (LDTS) is designed and implemented using a fuzzy logic controller (FLC). A 5 mW He-Ne laser system and an array of nine PN photodiodes are used in the detection system. The FLC is simulated using MATLAB package and the result is stored in a lock up table to use it in the real time operation of the system. The results give a good system response in the target detection and tracking in the real time operation.

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Publication Date
Fri Jul 24 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of chemotherapy on oral health status and salivary alkaline phosphatase among leukemic patients
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Background: Leukemia is a broad term given to a group of malignant diseases characterized by diffuse replacement of bone marrow with proliferating leukocyte precursors. Chemotherapy has been increasingly used to treat malignant conditions. The systemic sequelae as a result of these immunosuppressive techniques induce many oral and dental complications. This study was conducted to evaluate the effect of chemotherapy on oral health status and activity of salivary alkaline phosphates enzyme in patients with acute lymphocytic leukemia. Materials and methods: The study groups included 28 patients with acute lymphocytic leukemia; they were under chemotherapy, aged 20-25 year old. The control group includes healthy subjects matching with study

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Publication Date
Wed Jan 01 2020
Journal Name
Materials Science And Engineering
Fresh and Hardened Properties of Nano Self-Compacting Concrete with Micro and Nano Silica
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Abstract<p>Self-compacting concrete (SCC) has undergone a remarkable evolution recently based on the results from several studies that have indicated the chain of benefits SCC provides. Micro and nano materials used as mineral additives in SCC offer several high-performance properties, and this research studies the effects of micro silica (MS) (10%, used as a reference) and colloidal nano-silica (CNS) (2.5%, 5%, 7.5%, and 10%) on the fresh and hardened properties of SCC. All mixtures were estimated using flow, L-box, and V-funnel tests to examine workability and compressive strength, modulus of elasticity and tensile strength as hardened properties. The use of CNS increased the overall compressi</p> ... Show More
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Publication Date
Sat Jan 01 2005
Journal Name
Al-fath Journal
Synthesis And Characterisation Of Some Lanthanide Ion(III) ComplexesWith Mixed Ligands (Nicotinamide And Benzimidazole)
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Complexes of Lanthanide ione Ln(III) =La(III) , Ce(III),Pr(III) and Nd(III) withligands of nicotinamide (na) and Benzimidazole (BIMD) have been prepared withgeneral formula [M(na)3(BIMD)3](NO3) where :M = Ln(III) = La(III) , Ce(III) , Gd(III) , Nd(III) .Na = nicotinamide = C7H6N2OBIMD = Benzimidazole = C7H6N2All compounds have been characterized by spectroscopic methods [FT-IR , UV-VIS ,AAS] , microanalysis (C.H.N) Along with conductivity measurements , solubility ,melting point , theroitical measurment by using chem office 3D prog .Model (2000) .Frome the above data the proposed moleculer structure for all complexes with its ionsis octahydral geometries

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Publication Date
Wed Jun 26 2024
Journal Name
Iraqi Journal Of Agricultural Sciences
EFFECTS OF LIVE BODY WEIGHT AND LEPTIN CONCENTRATION ON IRAQI CHICKENS FERTILITY AND HATCHABILITY
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This Study was conducted out at the Ministry of Agriculture's Poultry Research Station/Animal Resources Department/Agricultural Research Center. To see how body weight (BW) and leptin hormone (LEP) levels in breeder blood affect fertility and hatchability. 140 Iraqi local laying chickens (120 females + 20 males) aged 28 weeks were used in the study. Following the numbering of females, the birds were grown in individual cages and dispersed sequentially on cages. The experiment was divided into three periods, each lasting 28 days, during which the breeder's live body weight was recorded and divided into two categories (greater than 1.5 kg and less than 1.5 kg), and blood samples were collected at the end of each period to determine th

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Publication Date
Sun Jan 01 2017
Journal Name
International Journal Of Microbiology
Production, Characterization, and Antimicrobial Activity of Mycocin Produced by<i>Debaryomyces hansenii</i>DSMZ70238
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The present study was conducted to estimate the antimicrobial activity and the potential biological control of the killer toxin produced byD. hanseniiDSMZ70238 against several pathogenic microorganisms. In this study, the effects of NaCl, pH, and temperature, killer toxin production, and antimicrobial activity were studied. The results showed that the optimum inhibitory effect of killer toxin was at 8% NaCl, and the diameters of clear zones were 20, 22, 22, 21, 14, and 13 mm forStaphylococcus aureus, Escherichia coli, Klebsiella pneumoniae, Streptococcus pyogenes, Candida albicans,andCandida neoformans, respectively. The largest inhibition zones were

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Publication Date
Mon Aug 22 2022
Journal Name
Biochemical And Cellular Archives
Measurement of inflammation and oxidative stress biomarkers induced by cigarette smoke among Iraqi smokers.
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To determine the association between cigarette smoking and oxidative stress, a study was conducted in the period from January 2020 to April 2021, at College of Medicine, Al-Nahrain University, Baghdad, Iraq. The Enzyme-linked immunosorbent assay (ELISA) technique was utilized for measurement the antioxidant enzymes including: Glutathione superoxide (GPX) and catalase (CAT) and the biomarker of lipid peroxidation Malondialdehyde (MDA). Also, the gene expression of Nrf2 and HO-1were determined by using RT-PCR technique. The results indicate lower level of both GPX and CAT (p ≤ 0.001) in smokers compared with non-smokers. While the result of MDA indicate higher level in smokers (p≤0.001) compared with nonsmokers. The Nrf2 and HO-1 gene exp

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Publication Date
Sun Jan 01 2023
Journal Name
International Conference Of Computational Methods In Sciences And Engineering Iccmse 2021
Synthesis, description and bacteriological valuation of metal complexes including an amoxicillin−based Schiff base
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Publication Date
Thu Oct 01 2020
Journal Name
Test Engineering & Management
Strengthening of non-liner finite element RCMD Beam with Large Square Opening Using CFRP
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