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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
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1, 3, 4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1, 3, 4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their correspondinghydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2, 2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) a

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1,3,4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1,3,4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their corresponding hydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assay

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Publication Date
Tue Oct 23 2018
Journal Name
Journal Of Economics And Administrative Sciences
The role of financial derivatives on the risk of foreign currency exchange volatility in enhancing the quality of profits - a method that is prescribed in the Iraqi environment
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The objective of this research is to develop a method for applying financial derivatives in the local environment to reduce the risk of foreign exchange rate fluctuations to enhance quality of accounting profits through Financial reporting to local units In accordance with international financial reporting standards, To accomplish this objective was selected a sample of Iraqi units exposed to the risk of fluctuations in foreign currency rates, As the research found:

  • many companies and banks in the local environment a lot of losses due to fluctuations in foreign currency exchange rates.
  • that financial derivatives in the Iraqi environment represent

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Publication Date
Tue Dec 28 2021
Journal Name
The Iraqi Journal Of Veterinary Medicine
Evaluating Expression of the STAG1 Gene as a Potential Breast Cancer Biomarker
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STAG proteins, which are part of the cohesin complex and encoded by the STAG genes, are known as Irr1/Scc3 in yeast and as SA/STAG/stromalin in mammals. There are more variants as there are alternate splice sites, maybe three open reading frames (ORFs) code for three main proteins, including: SA1 (STAG1), SA2 (STAG2) and SA3 (STAG3). The cohesin protein complex has various essential roles in eukaryotic cell biology. This study compared the expression of the STAG1 gene in four different breast cancer cell lines, including: MCF-7, T-47D, MDA-MB-468, and MDA-MB-231 and normal breast tissue. RNA was extracted from these cell lines and mRNA was converted to cDNA, and then expression of the STAG1 gene was quantified by three sets of specific prim

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
Numerical Simulation of Metasurface Grating to Function as Polarization Modulator in Quantum Key Distribution Systems
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larization modulation plays an important role in polarization encoding in quantum key distribution. By using polarization modulation, quantum key distribution systems become more compact and more vulnerable as one laser source is used instead of using multiple laser sources that may cause side-channel attacks. Metasurfaces with their exceptional optical properties have led to the development of versatile ultrathin optical devices. They are made up of planar arrays of resonant or nearly resonant subwavelength pieces and provide complete control over reflected and transmitted electromagnetic waves opening several possibilities for the development of innovative optical components. In this work, the Si nanowire metasurface

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
Numerical Simulation of Metasurface Grating to Function as Polarization Modulator in Quantum Key Distribution Systems
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Polarization modulation plays an important role in polarization encoding in quantum key distribution. By using polarization modulation, quantum key distribution systems become more compact and more vulnerable as one laser source is used instead of using multiple laser sources that may cause side-channel attacks. Metasurfaces with their exceptional optical properties have led to the development of versatile ultrathin optical devices. They are made up of planar arrays of resonant or nearly resonant subwavelength pieces and provide complete control over reflected and transmitted electromagnetic waves opening several possibilities for the development of innovative optical components. In this work, the Si nanowire metasurface grating polarize

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Publication Date
Mon Mar 15 2021
Journal Name
Egyptian Journal Of Chemistry
Antimicrobial Activity of New Synthesized Aza -Beta Lactam and Tetrazole Derivatives Bearing Imidazo[2,1-B]Benzothiazole Moiety
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Publication Date
Mon Jul 25 2022
Journal Name
International Journal Of Health Sciences
Ca242 as a potential prognostic marker in colorectal cancer Iraqi patients
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Background: Colorectal cancer is the third most common cancer-related mortality worldwide, and its prevalence is increasing among many nations.  Aim of the study: Investigate the predictive value of carbohydrate antigen 242 (CA242) in comparison to the CEA biomarker and to estimate the significance of CA242 as prognosis maker in colorectal cancer patients. Methods: a case-control study with a total of 150 individuals, 100 patients (59 males, 41 females) and 50 healthy controls (26 males, 24 females). using an enzyme-linked immunosorbent (ELISA) to determine the serum levels of CA242 and CEA. The study was carried out at the gastroenterology consultation clinic of the oncology teaching hospital between November 2020 and February

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Publication Date
Wed Nov 01 2023
Journal Name
The Saudi Dental Journal
Salivary lactate dehydrogenase and salivary total protein as potential biomarkers for screening periodontal disease
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Abstract Background: Timely diagnosis of periodontal disease is crucial for restoring healthy periodontal tissue and improving patients’ prognosis. There is a growing interest in using salivary biomarkers as a noninvasive screening tool for periodontal disease. This study aimed to investigate the diagnostic efficacy of two salivary biomarkers, lactate dehydrogenase (LDH) and total protein, for periodontal disease by assessing their sensitivity in relation to clinical periodontal parameters. Furthermore, the study aimed to explore the impact of systemic disease, age, and sex on the accuracy of these biomarkers in the diagnosis of periodontal health. Materials and methods: A total of 145 participants were categorized into three groups based

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Publication Date
Thu Apr 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Requirements for the Application of IFRS 17 in the Iraqi Environment
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This research aims to address the most recent international standard in the field of insurance contracts, the International Financial Reporting Standard (IFRS17) and the theoretical framework of the standard in addition to the most important characteristics of the standard (IFRS17), as well as to identify the paragraphs of the modern standard, with the challenges its application in general and the use of the approach (inputs - operations - outputs) to present the challenges of its application in the Iraqi environment and specifically in the environment of Iraqi insurance sector companies (government), the research is based on the main premise that the identification of the requirements for the application of the International Fin

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