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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 Jan 01 2018
Journal Name
Al-qadisiyah Journal Of Pure Science
Synthesis and Spectroscopic Studies of new ligand N-((4-(phenylamino)phenyl)carbamothioyl)acetamide with some Divalent Metal Ion Complexes
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A new ligand N-((4-(phenylamino) phenyl) carbamothioyl) acetamide (PCA) was synthesized by reaction of (4-amino di phenyl amine) with (acetyl isothiocyante) by using acetone as a solvent. The prepared ligand(PCA) has been characterization by elemental analysis (CHNS), infrared(FT-IR),electronic spectral (UV-Vis)&1H,13C- NMR spectra. Some Divalent Metal ion complexes of ligand (PCA) were prepared and spectroscopic studies by infrared(FT-IR), electronic spectral (UV-Vis), molar conductance, magnetic susceptibility and atomic absorption. The results measured showed the formula ofFall prepared complexes were [M (PCA)2 Cl2] (M+2 = Mn, Co, Ni, CU, Zn, Cd &Hg),the proposed geometrical structure for all complexes wereeoctahedral.

Publication Date
Mon Jun 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
Impact of non-current assets impairment reporting on certain financial indicators application on Al-Mansour Pharmaceuticals- a private corporation
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   This research deals with the financial reporting for non-current assets impairment from the viewpoint of international accounting standards, particularly IAS 36 "Impairment of non-current assets." The research problems focus on the presence of internal and external indicators on impairment of non-current assets in many of companies listed in Iraqi stock exchange. So it is required to apply IAS 36 to reporting for the impairment loss of assets since this impairment impact certain financial indicators. These indicators help users in their decision-making and forecasting future financial situation and the ability of the company to achieve future profits or maintain current profits. The research aims to shedding lig

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Publication Date
Fri Oct 31 2025
Journal Name
The Iraqi Geological Journal
Improving Carbonate Reservoir Development Decision: A Study of Controlling Factors Based on Geological and Engineering Objectives, Halfaya Oil Field
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Detecting the optimum layer for well placement, which requires a diverse assortment of tools and techniques, represents a significant challenge in petroleum studies due to its critical impact on minimizing drilling costs and time. This study aims to evaluate integrated geological, petrophysical, seismic, and geomechanical data to identify the optimum zones for well placement. Three different reservoirs were analyzed to account for lateral and vertical variations in reservoir properties. The integrated data from these reservoirs provides many tools for reservoir development, especially to detect appropriate well placement zones based on evaluations of reservoir and geomechanical quality. The Mechanical Earth Model (MEM) was construct

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Publication Date
Fri May 25 2018
Journal Name
Drug Invention Today
Effect of uricol® and food with different samafurantin® doses on secondary pharmacokinetic parameters by applying urinary data
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Introduction: Nitrofurantoin (NFT) is abroad spectrum bactericidal antibiotic. The bioavailability of NFT is affected by many factors. Samafurantin® tablets containing 50 mg NFT were manufactured by Samarra drug industry. Urinary excretion studies were employed since; the urinary tract is the main site of NFT action and excretion. Objective: The objective of the study was to investigate the effect of Uricol® and food on secondary pharmacokinetic parameters of Samafurantin® tablets with different doses by applying urinary data. Methods: Twelve healthy male volunteers participated in this study. Urine samples were collected from each volunteer after overnight fasting at a specified time intervals which considered as a blank sample for meas

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Scopus
Publication Date
Mon Aug 03 2020
Journal Name
Rawal Medical Journal
Surgical fixation and grafting of traumatic distal tibia atrophic nonunion with or without platelet-rich plasma: A comparative study
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Objective: To compare distal tibia nonunion plating and grafting with and without platelet-rich plasma (PRP) regarding union rate, union time and complications Conclusion: Combining PRP with autologous bone graft results in a higher union rate, less healing duration, less post-operative pain, and more callus formation. (Rawal Med J 202;45:629- 632). Methodology: In this prospective comparative study, 32 patients with nonunion tibia from July 2017 January 2019 were divided into two groups: group A (16 cases) were treated by plating and grafting with PRP and group B (16 cases) were treated by plating and grafting only. Keywords: Tibial nonunion, bone graft, plateletrich plasma. Results: There was higher union rate in group A related to group

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Publication Date
Fri Jan 01 2016
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci.
Synthesis and Characterization of Some New Mixed- Ligand Complexes Containing Schiff Base and 3-Picoline with Some Metal Salts
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Some metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand have been synthesized and characterized on the basis of their 1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni , Cu , Zn and Cd), 2

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Publication Date
Wed Jan 02 2019
Journal Name
Journal Of The College Of Languages (jcl)
Functional Shift of Present and Past Participles from No-minal Meaning to Adjectival Meaning: Функциональная транспозиция причастий в прилагательное
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This paper tackles in detail the functional shift of parts of speech, such as the shift of a verbal clause to an adjectival clause, along with the types of such a shift. The researcher identified the important features of participles, as well as the concept of participles, adjectives, and their types. Also, the most important changes that affect the participles during such shifts. Further, an exposition is made of the different producers through which a verbal clause is changed into an adjectival one in Russian.

      This type of functional shift in parts of speech is seen as a process of deriving most of the new words in contemporary Russian. Russian is very rich in new words, whether by way of processe

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Publication Date
Sun Dec 30 2018
Journal Name
Baghdad Science Journal
Adsorption and Kinetic Study of Methylene Blue dye on New Surface Derived from Copolymer (Melamine – Formaldehyde – Para- methyl Anisole)
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A new copolymer (MFA) was prepared from condensation of melamine (M) with p- methyl – anisole (A) in the presence of condensation agent like 37% (w/v) of formaldehyde. The new copolymer was characterized by elemental, IR and HNMR spectra. The chelating ion-exchange property of this polymer was studied for methylene blue dye in aqueous solution in 100-200ppm concentrations. The adsorption study was carried out over a wide range of pH, shaking time and in media of various kinetic parameters models. Thermal parameters like enthalpy, entropy and Gibbs free energy of adsorption process of methylene blue on surface of MFA resin were determined on the basis of kinetic parameters at different temperatures. To describe the equilibrium of adsorp

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Extraction and estimation of curcumin compounds from turmeric (Curcuma longa) rhizomes by using different variables (solvent, time and temperature).
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The study aimed to investigate the effect of different times as follows 0.5, 1.00, 2.00 and 3.00 hrs, type of solvent (acetone, methanol and ethanol) and temperature (~ 25 and 50)ºc on curcumin percentage yield from turmeric rhizomes. The results showed significant differences (p? 0.05) in all variables. The curcumin content which were determined spectrophotometrically ranged between (0.55-2.90) %. The maximum yield was obtained when temperature, time and solvent were 50ºC, 3 hrs and acetone, respectively.

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Publication Date
Sun Oct 23 2016
Journal Name
Oriental Journal Of Chemistry
Synthesis and Antioxidant Ability of Some 4-(((4-(5-(Aryl)-1,3,4-Oxadiazol-2-Yl)Benzyl)Oxy)Methyl)-2,6-Dimethoxyphenol
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A series of new 4-(((4-(5-(Aryl)-1,3,4-oxadiazol-2-yl)benzyl)oxy)methyl)-2,6-dimethoxy phenol (6a-i) were synthesized from cyclization of 4-(((4-hydroxy-3,5-dimethoxy benzyl)oxy)methyl)benzohydrazide with substituted carboxylic acid in the presences of phosphorusoxy chloride.The resulting compounds were characterized by IR, 1H-NMR, 13C-NMR, and HRMS data. 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assays were used to screen their antioxidant properties. Compounds 6i and 6h exhibited significant antioxidant ability in both assay. Furthermore, type of substituent and their position of the aryl attached 1,3,4-oxadiazole ring at position five are play an important roles in enhancing or declining the antio

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