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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
Mon Jun 27 2022
Journal Name
Acs Omega
Development of Biodegradable/Biocompatible Nanoliposome-Encapsulated Antimicrobial Essential Oils for Topical Creams and Gels
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Publication Date
Sat Mar 01 2025
Journal Name
Journal Of Ecological Engineering
Synthesis of sulfated zirconia-HY zeolite catalysts doped by platinum metal for hydroisomerization reaction
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Publication Date
Fri Sep 17 2021
Journal Name
Review Of International Geographical Education Online
Following the Parashot Strategy in Developing Reading Understanding Skills among Female Students in the1st Middle Grade in Reading Material
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The research aimed to know the effect of the Parashot strategy in developing the reading comprehension skills of first-grade intermediate students in reading. The researchers put the following two null hypotheses: There is no statistically significant difference at the level (0.05) between the average scores of the experimental group students who study the subject Reading with the Parashot strategy in the pre and post-tests in developing reading comprehension skills as a whole. There is no statistically significant difference at the level (0.05) between the average scores of the experimental group students who study the reading material using the Parashot strategy and the average scores of the control group students who study the same subje

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Scopus
Publication Date
Wed Sep 29 2021
Journal Name
College Of Islamic Sciences
the purposes of belief The concept of the purposes of belief and its importance: The first requirement: the concept and the aim of contractual purposes, The second requirement: the importance of nodal purposes
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Abstract

This research deals with the definition of the concept of nodal purposes, And what is related to it, from its aim and importance, And for the purposes of the importance of Streptococcus In trying to understand the nodal truths For different minds, Especially with those who object to the introduction of belief in purposes studies, This research has two requirements:

 The first requirement: the concept and the aim of contractual purposes,It consists of two branches, The first is in the concept of nodal purposes, And it dealt with the definitions in terms of language and terminology And what we see is proportional to what aim

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Publication Date
Thu Dec 30 2021
Journal Name
Iraqi Journal Of Science
Ab initio Study of the Electronic and Optical Properties of Stable Boron Sheet
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    Utilizing first principles calculations within PW91 exchange-correlation method, we investigated a boron sheet that exhibits related electronic properties. The 2-dimensional boron sheet is flattened and has an atomic structure where the pair cores of every three ordered hexagons within the hexagonal network are loaded up by extra atoms, which saves the triangular lattice symmetry. The boron sheet takes possession of intrinsic metal properties and the electronic bands are comparable to the  bands of the graphene that are close to the Fermi level. The real and imaginary parts of the dielectric function show a metallic or semiconductor behaviour, depending on the electric field direction.

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Spectroscopic Characterization for Some Metal ion Complexes with 2-Hydroxy-3-((5-Mercapto-1,3,4-Thiadiazol-2-yl)Diazenyl)-1-Naphthaldehyde
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New metal ion complexes were synthesized with the general formula; K[PtLCl4], [ReLCl4] and K[ML(Cl)2] where M = Pd(II), Cd(II), Zn(II) and Hg(II), from the Azo ligand (HL) [2-Hydroxy-3-((5-mercapto-1,3,4-thiadiazol-2-yl)diazenyl)-1-naphth aldehyde] (HL) the ligand was synthesized from (2-hydroxy-1-naphthaldehyde) and (5-amino-1,3,4-thiadiazole-2-thiol). The ligand and its metal complexes are characterized by phisco- chemical spectroscopic techniques (FT.IR, UV-Vis and Mass spectra, elemental analysis, molar conductivity, Atomic Absorption, Chloride contain and magnetic susceptibility). The spectral data suggest that the (HL) behaves as a bidentate ligand in all complexes. These studies revealed tetrahedral geometries for all metal complexes

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Publication Date
Thu Aug 13 2020
Journal Name
International Journal Of Innovation, Creativity And Change
Aspects Affecting the Public Service Motivation: Empirical Study in Some Public Service Organizations in Iraq
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Public service motivation in public service organisations is one of the main problems that many developing countries have begun to experience, including Iraq. The public agenda is increasingly complex with reduced financial resources. In addition, these organisations have increased responsibilities with respect to the achievement of public goals and objectives as they are responsible for providing key services to members of the community (education, health and social work). This research is based on the degree of public service motivation among those working in health education and social work in public organisations, and aims to show the extent of the difference in the public service motivation of these employees according to di

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Publication Date
Thu May 04 2023
Journal Name
Biomedicine
Assessing the complete blood count in Graves’ ophthalmopathy patients treated with RAI-131 in Iraq
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Introduction and Aim: Graves ophthalmopathy is one of the pandemic public health disorders in Iraq. The current investigation attempts to determine the variation in the complete total blood cells on the recovery of individuals with Graves' ophthalmopathy following low and high-dose Radioactive Iodine 131 (RI-131) exposures.   Materials and Methods: The complete blood CBC level in people with Graves' illness and healthy, normal controls were quantitatively identified using the CBC counter. Thyroid stimulating hormone was utilized to compare the recovery of ophthalmopathy patients in comparison to a control group.    Results: In comparison to healthy controls, patients with Graves' ophthalmopathy disease who received 10 mci of RAI-

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Publication Date
Mon Sep 30 2019
Journal Name
College Of Islamic Sciences
What Bukhari shortened to a bug in its attribution: (Applied study in the correct mosque)
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This study aims to show some of Imam Al-Bukhari's criticism of the Hadith from the Metn side, and part of his methodology in dealing with the correct hadiths that are tainted by a bug. This research focuses on what Imam Al-Bukhari summarized in his Sahih illusion of the narrator in his attribution, or uniqueness of the narrator, or to suggest a novel. We find that Bukhari sometimes abbreviates the hadeeth, and does not bring it out completely in his Sahih. He is satisfied with the abbreviated position but has done so because of a bug in it. The Bukhari usually does not declare his intention but knows this through tracking, inspection, and research of the correct hadiths.

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Physics: Conference Series
Evaluation the Safety and Security Procedures used In X-ray Clinics in Al-Harthiya-Baghdad
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Abstract<p>Radiation is a form of energy, its emitted either in the form of particles such as α-particles and β-particles (beta particles including the electron and the positron) or waves such as sunlight, X-rays and γ-rays. Radiation found everywhere around us and it comes from many different sources naturally or man-made sources. In this study a questionnaire was distributed to people working in the field of X-rays that used for a medical imaging (X-ray and CT-scan) to evaluate the extent of awareness and knowledge in estimate the damage of ionizing radiation as a result of wrong use. The questionnaire was distributed to medical clinics in Al-Harithiya in Baghdad, which it’s considered as</p> ... Show More
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