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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
Tue Jul 08 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of tooth shape ratio on mandibular incisors arrangement in Iraqi adult subjects
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Background: This study aimed to assess the effect of tooth shape ratio on mandibular incisor arrangement. Materials and methods: The sample included dental casts of some dental students and orthodontic patients having Class I dental and skeletal patterns with normal occlusion and severe crowding. The sample was divided into two groups according to the severity of crowding into: group I had Class I normal occlusion with mild or no crowded mandibular dentition and group II had Class I malocclusion with severe crowded mandibular dentition. Each group comprising of 40 subjects (20 males and 20 females). The mesio-distal and facio-lingual crown diameters were measured manually for each cast using modified vernier caliper gauge. Descriptive sta

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Publication Date
Sun Jun 03 2018
Journal Name
Baghdad Science Journal
Diversity Measurement Indices of Diatom Communities in the Tigris River within Wasit Province, Iraq
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The study was conducted to measure diatom species diversity in the lotic ecosystem across the Wasit Province for 12 months. The quantitative study of diatoms (phytoplankton) was investigated in the Tigris river. The density of algae was ranged from 60989 cell×103/l to 112780.82 cell×103/l in the five sites. These algae were belonging to 39 genera. The richness index values ranged from 1.53 at site 5 in January 2016 to 6.34 at site 1 and June2015. Shannon-Weiner diversity index (H´) was 2.33 in February 2016 and 3.72 in June 2015 both values at site 3, whereas Evenness index was 0.54 at site 5 in March2016 and 0.98 at site 1 in both August2015 and May2016. The lack of homogeneity of the appearance of species indicates the dominance of a

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Publication Date
Wed Mar 27 2013
Journal Name
Engineering And Technology Journal
Total and Matric Suction in Unsaturated Soil with the Existence of Different Salts Content
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Publication Date
Tue Jul 08 2025
Journal Name
Al-adab Journal
Western Hermeneutics and Heritage: A Contemporary Study in the Debate of Understanding and Horizon.
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Publication Date
Wed Jan 01 2020
Journal Name
Plant Archives
The effect of temperature on cadmium adsorption and desorption in some iraqi calcareous soils
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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
The effect of obesity and Insulin Resistance on Liver Enzymes in Type2 Diabetes Mellitus
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Diabetes mellitus (DM) has been defined as a clinical syndrome that is characterized by abnormal carbohydrate metabolism. The chronic hyperglycemia of diabetes is associated with long term damage, dysfunction, and failure of different organs, especially the liver .This study was conducted to assess the effect obesity and insulin resistance on liver enzymes in diabetic Iraqi patients.A comparative study of (90) Iraqi adults divided to three subgroup(30) obese ,(30) nonobese diabetic patients and(30)person had used as control. The analysis included Liver enzyme ALP,ALT,AST,GGT ,Fasting Plasma Glucose (FBG) , Lipid Profile , Hemoglobin A1C , insulin and homeostasis model assessment of insulin resistance (HOMA IR) were measured. Subjects

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Publication Date
Fri Jul 08 2022
Journal Name
Innovation Of Businesses, And Digitalization During Covid-19 Pandemic
The Impact of Political Stability and Macroeconomic Variables on Foreign Direct Investment in Turkey
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Foreign direct investment (FDI) is one of the most practical types of foreign investment. FDI contributes to job creation, foreign exchange earnings and national income escalation, improving semi-skill and skilled labor. Based on our knowledge, this paper is the first study attempting to investigate the effect of political stability on the FDI in Turkey using an econometric approach. Achieving this objective, a co-integration analysis was conducted between the FDI and its determinants in the short-run and long-run including “macroeconomic indicators” and “Political Stability (PS)” in Turkey. Using annual data from 1974 to 2017 via Auto-Regressive Distributed Lag (ARDL) model. The results confirm the positive correlation betwe

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Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Population Density of Bemisia tabaci on Sweet Pepper (Capsicum annuum) Varieties in the Greenhouse
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Abstract<p>We conducted an experiment in a greenhouse at the research station belonging to the Department of Plant Protection / Ministry of Agriculture, in Abu Ghraib area during the spring and autumn season 2022-2023, to study the population density of the whitefly on two varieties of sweet pepper plant (Charisma and Sierra Nevada). The experiment was laid out in a randomized complete block design “RCBD” with three replicates for each variety. The results showed that in spring season the population density of <italic>B. tabaci</italic> eggs and nymphs reached the peak in the last week of May, which where 2.667 and 4.444 individual / leaf, respectively while the population density </p> ... Show More
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Publication Date
Sun Jan 31 2016
Journal Name
Iraqi Journal Of Biotechnology
Morphological, Histological and Ultrustructural Study of the Tongue in House Geecko (Hemidactylus flaviviridis) Lizard
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The aim of this study to investigate the tongue morphology and histology in house gecko Hemidactylus flaviviridis using light and scanning electron –microscopy (SEM ) technique.The morphology result revealed the presence of three parts : apex , body and lingual root .The light microscopy result showed that the tongue is covered with mucous membrane composed of non keratinized stratified squamous epithelium based on lamina propria which contain bundles of striated muscles its fibers in different directions including connective tissue , blood vessels and nerves. The lingual mucosa of the dorsal surface is covered with different pattern of lingual papillae which are widely distributed all over the dorsal surface except the apex. Noticed on t

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
A Study on the Accuracy of Prediction in Recommendation System Based on Similarity Measures
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Recommender Systems are tools to understand the huge amount of data available in the internet world. Collaborative filtering (CF) is one of the most knowledge discovery methods used positively in recommendation system. Memory collaborative filtering emphasizes on using facts about present users to predict new things for the target user. Similarity measures are the core operations in collaborative filtering and the prediction accuracy is mostly dependent on similarity calculations. In this study, a combination of weighted parameters and traditional similarity measures are conducted to calculate relationship among users over Movie Lens data set rating matrix. The advantages and disadvantages of each measure are spotted. From the study, a n

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Scopus (17)
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