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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 Dec 01 2018
Journal Name
International Journal Of Entrepreneurship
The moderating effect of business environment on the relationship between entrepreneurial skills and small business performance in Iraq
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The purpose of this study is to examine the moderating role of business environment on the relationship between Entrepreneurial Skills (ES) and business performance of Small Business (SB) in Iraq, Baghdad. This study aims to resolve the inconsistencies found in the contemporary literature regarding the relationship between ES and business performance. Questionnaire using a 5-point Likert scale was adopted from previous work to ascertain the responses of the respondents. Survey research design was adopted, and self-administered questionnaires were used to collect the data from small business owners in 9 districts in Baghdad the capital of Iraq. The analysis was conducted using SPSS version 23.0. The direct relationship and hierarchical regre

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Publication Date
Sat Jan 01 2022
Journal Name
Communications In Mathematical Biology And Neuroscience
The impact of fear and harvesting on plankton-fish system dynamics incorporating harmful phytoplankton in the contaminated environment
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Publication Date
Mon Mar 31 2014
Journal Name
Al-khwarizmi Engineering Journal
Corrosion Behavior of V2AlC and Cr2AlC Compared with SS 316L in NaOH at Four Temperatures
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Abstract

      This work involves the manufacturing of MAX phase materials include V2AlC and Cr2AlC using powder metallurgy as a new class of materials which characterized by regular crystals in lattice. Corrosion behavior of these materials was investigated by Potentiostat to estimate corrosion resistance and compared with the most resistant material represented by SS 316L. The experiments were carried out in 0.01N of NaOH solution at four temperatures in the range of 30–60oC. Polarization resistance values which calculated by Stern-Geary equation indicated that the MAX phase materials more resistant than SS 316L. Also cyclic polarization tests confirme

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Publication Date
Wed Oct 04 2023
Journal Name
History Of Medicine
Theoretical Biological Activities and Docking studies of new amino-acids Derivatives of Oseltamivir for The Treatment of Coronavirus Disease 2019
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Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that

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Publication Date
Mon Aug 28 2023
Journal Name
Journal Of Planner And Development
Activating the developmental potential of the historical center to city of Baghdad (Rusafa side)
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The types of development potential in the city vary, from the nature of city, to its society, environment, economy, and history. The city of Baghdad contains many historical development potentials out of using, and most of them towards declining, this will be the research problem, within the aim of trying to clarify how to invest one of the important historical elements in the development of the city, based on the hypothesis that the sustainable development of the city should be stand on the activation of its historical assets. The historical wall of Baghdad is located on the Rusafa side, which is a wall that has not been left except for one gate and the site of another gate from it is f

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Publication Date
Sun Sep 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Effect of Velocity and Temperature on Mass Transfer of Oxygen in Corrosion Processes
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Publication Date
Tue Jan 01 2019
Journal Name
Cogent Engineering
IEC 60909 and ANSI standards comparison with ASCC based fault calculations of Iraqi power system
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Publication Date
Sat Nov 30 2024
Journal Name
Iraqi Journal Of Science
Utilizing the Gravity Method to Detect the Potential Effect of the Salt Dome in the Nahr Omar Oilfield, Southern Iraq
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Geophysics is one of the branches of Earth sciences and deals with studying the Earth's interior by studying the variation of physical properties within rock layers. Applied geophysics depends on procedures that involve the measurements of potential fields, such as the gravitational method. One of the significant oil fields in southern Iraq is represented by the Nahr Omar structure. A power spectrum analysis (SPA) technique was used to collect gravity data within the chosen oil field area in order to confirm the salt dome in the subsurface layers. The analysis of SPA resulted from six surfaces representing the gravity variation values of the depths (m)14300, 3780, 3290, 2170, 810, and 93.5. Gravity surfaces have been converted to de

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Publication Date
Fri May 07 2021
Journal Name
Journal Of Evaluation In Clinical Practice
Exploring the acceptance of <scp>COVID</scp>‐19 vaccine among healthcare workers and general population using health belief model
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Abstract<sec><title>Rationale, aims and objectives

Little is known about hesitancy to receive the COVID‐19 vaccines. The objectives of this study were (1) to assess the perceptions of healthcare workers (HCWs) and the general population regarding the COVID‐19 vaccines, (2) to evaluate factors influencing the acceptance of vaccination using the health belief model (HBM), and (3) to qualitatively explore the suggested intervention strategies to promote the vaccination.

Methods

This was a cross‐sectional study based on electronic survey data that was collected in Iraq during December first‐19th, 2020. The electronic surve

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Publication Date
Wed Jan 01 2025
Journal Name
Journal Of Renewable Materials
Boosting Structural and Dielectric Properties of Polyvinyl Alcohol/Starch/Carboxymethyl Cellulose Films with Iron-Doped Carbon Quantum Dots for Advanced Applications
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