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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Sun Jul 30 2023
Journal Name
Iraqi Journal Of Science
Generalization of Gamma and Beta Functions with Certain Properties and Statistical Application
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     This work is devoted to define new generalized gamma and beta functions involving the recently suggested seven-parameter Mittag-Leffler function, followed by a review of all related special cases. In addition, necessary investigations are affirmed for the new generalized beta function, including, Mellin transform, differential formulas, integral representations, and essential summation relations. Furthermore, crucial statistical application has been realized for the new generalized beta function.  

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Publication Date
Sun Mar 03 2013
Journal Name
Baghdad Science Journal
Synthesis and Identification of Some New Derivative of Trimethoprim and Paracetemol Drugs
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In this research two series of the new derivatives of Trimethoprim and paracetamol drugs have been prepared which known as a high medicinal effectiveness. Series (A) is including the interaction of diazonium salt of trimethoprim and coupling with some substituted phenol compounds (2-amino phenol, 3-ethyl phenol, 1-naphthol, 2-nitro phenol, Salbutamol). Series (B) is including the interaction coupling alkali solution of paracetamol with diazonium salt of some substituted aniline compounds (Benzedine, 2, 3-di chloro aniline, Trimethoprim, Anilinium chloride, 2-nitro- 4-chloro aniline).Chemical structures of all synthesized compounds were confirmed by UV-visible and FTIR spectroscopy.

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Publication Date
Thu Dec 01 2022
Journal Name
Journal Of Molecular Structure
A new thiazoldinone and triazole derivatives: Synthesis, characterization and liquid crystalline properties
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Publication Date
Sun Nov 17 2024
Journal Name
Journal Of Global Innovations In Agricultural Sciences
Mango Waste (Peel and Kernel) Enhances Food Dietary Fiber and Antioxidant Properties
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Biscuits are a global snack due to their convenience, variety, and durability. Biscuits with nutritious ingredients are in demand as customers become more health conscious. This change led to interest about utilizing agricultural by-products to enhance the nutritional value of widely consumed foods. Mango (Mangifera indica L.), a frequently cultivated tropical fruit, produces vital by-products during its processing, mainly comprising peels and kernels. The by-products, comprising around 35–60% of the mango fruit's weight, are high in bioactive compounds including dietary fiber, polyphenols, carotenoids, and essential fatty acids. Mango peels and kernels, even with their nutritional potential, frequently neglected, resulting in ris

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Publication Date
Tue Jun 14 2016
Journal Name
Applied Organometallic Chemistry
Synthesis and antioxidant activities of Schiff bases and their complexes: a review
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Schiff bases, named after Hugo Schiff, are aldehyde- or ketone-like compounds in which the carbonyl group is replaced by imine or azomethine group. They are widely used for industrial purposes and also have a broad range of applications as antioxidants. An overview of antioxidant applications of Schiff bases and their complexes is discussed in this review. A brief history of the synthesis and reactivity of Schiff bases and their complexes is presented. Factors of antioxidants are illustrated and discussed. Copyright © 2016 John Wiley & Sons, Ltd.

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Publication Date
Mon Apr 04 2022
Journal Name
Communications In Mathematical Biology And Neuroscience
Stability and bifurcation of a prey-predator system incorporating fear and refuge
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It is proposed and studied a prey-predator system with a Holling type II functional response that merges predation fear with a predator-dependent prey's refuge. Understanding the impact of fear and refuge on the system's dynamic behavior is one of the objectives. All conceivable steady-states are investigated for their stability. The persistence condition of the system has been established. Local bifurcation analysis is performed in the Sotomayor sense. Extensive numerical simulation with varied parameters was used to explore the system's global dynamics. A limit cycle and a point attractor are the two types of attractors in the system. It's also interesting to note that the system exhibits bi-stability between these 2 types of attractors.

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Publication Date
Wed Jan 01 2020
Journal Name
Research Journal Of Pharmacy And Technology
Structural, Spectral and Thermal studies of new bidentate Schiff base ligand type (NO) derived from Mebendazol and 4-Aminoantipyrine and it's metal complexes and evaluation of their biological activity
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Publication Date
Mon Nov 26 2018
Journal Name
Al-khwarizmi Engineering Journal
Study the Effect of Different Percentages of Natural (Orange Peels and Date Seeds) and Industrial Materials (Carbon and Silica) on the Mechanical and Thermal Properties of Polymeric Reinforced Composites
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Mechanical and thermal properties of composites, consisted of unsaturated polyester resin, reinforced by different kinds of natural materials (Orange peels and Date seeds) and industrial materials (carbon and silica) with particle size 98 µm were studied. Various weight ratios, 5, 10, and 15 wt. % of natural and industrial materials have been infused into polyester. Tensile, three-point bending and thermal conductivity tests were conducted for the unfilled polyester, natural and industrial composite to identify the weight ratio effect on the properties of materials. The results indicated that when the weight ratio for polyester with date seeds increased from 10% to 15%, the maximum Young’s modulus decreased by 54%. When the weight rat

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Publication Date
Thu Dec 31 2020
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
EVALUATING THE QUALITY OF IMPORTED AND LOCAL FLOUR IN TERMS OF QUALITY WITH IRON AND FOLIC ACID AND ITS COMPLIANCE WITH IRAQI STANDARD: EVALUATING THE QUALITY OF IMPORTED AND LOCAL FLOUR IN TERMS OF QUALITY WITH IRON AND FOLIC ACID AND ITS COMPLIANCE WITH IRAQI STANDARD
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Food fortification has an important and necessary role in compensating for the shortage of nutritional micronutrients, especially in developing and least developed countries. So, 12 samples of flour available in the local market, whether imported or locally produced flour, were obtained during 2019. The amount of base metal of the necessary iron element in the flour models studied which are available in local markets, measured by spot testing and was compared with the values ​​that should be added according to the specification Iraqi standard. Results revealed the qualitative evaluation of iron in locally produced flour does not conform to the Iraqi standard and is almost free of any reinforcement. While the percentage of imp

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Preparation and characterization of Activated Carbon from Iraqi Corns Stalks
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In this paper, Activated Carbon was successfully prepared from local Iraqi material namely corns stalks .Zinc chloride ZnCl2 was used as activating agent with different concentrations (20%, 40%, 60%) for 72 hours. followed by carbonization at 450 C for (2) hour. UV-Spectrophotometer used for measuring absorbance of methylene blue solutions before and after adsorption. the maximum amount adsorbed for methylene blue material of the prepared activated Carbon was studied by Langmuir adsorption isotherm. Other characteristics of the resulting activated Carbon also discussed, such as pH, Moisture Content and ash content. Finally Activated carbon prepared in this work has good properties compared to the standard samples in such a way it could be

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