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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 Dec 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Color stability of nano resin-modified glass Ionomer restorative cement after acidic and basic medications challenge
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Background: Color stability of glass ionomers (GIs) could be affected by many factors such as pH and consumption of liquid medications like antibiotics. Most common antibiotics used during childhood are amoxicillin suspension (AM.S) and azithromycin suspension (AZ.S) which have acidic and basic pH respectively. Aim: to evaluate and compare the effect of AM.S and AZ.S on color stability of nano resin-modified GI. Methods: Thirty disc of nano resin-modified glass ionomer (2mm height x 4mm diameter) were divided into three groups (n=10 for each) and independently exposed to AM.S, AZ.S, and artificial saliva (A.S.). Color stability was evaluated in triplicate by VITA Easyshade® before and after three immersion protocols, repeated over a thr

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Engineering
Removal of Acidic Dye from Aqueous Solution Using Surfactant Modified Bentonite (Organoclay): Batch and Kinetic Study
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Modified bentonite has been used as effective sorbent material for the removal of acidic dye (methyl orange) from aqueous solution in batch system. The natural bentonite has been modified using cationic surfactant (cetyltrimethyl ammonium bromide) in order to obtain an efficient sorbent through converting the properties of bentonite from hydrophilic to organophilic. The characteristics of the natural and modified bentonite were examined through several analyses such as Scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and Surface area. The batch study was provided the maximum dye removal efficiency of 88.75 % with a sorption capacity of 555.56 mg/g at specified conditions (150 min, pH= 2, 250 rpm, and 0.

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Publication Date
Tue Dec 11 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Suggested Index for studying violent by Environment and Psychology components among Collegian students at a sample in Baghdad City
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Objective: To identification environmental and psychological violence's components among collegians’ students of different stages, and gender throughout creating specific questionnaire, and estimating regression of environmental domain effect on psychological domain, as well as measuring powerful of the association contingency between violence's domains in admixed form with respondent characteristics, such that (Demographics, Economics, and Behaviors), and extracting model of estimates impact of studied domains in studying risks, and protective factors among collegians’ students in Baghdad city. Methodolog

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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 23 2013
Journal Name
Journal Of Microbiology And Biotechnology Research
Optimization of flocculation conditions of exopolysaccharide biofloculant from Azotobacter chrococcum and its potential for river water treatment
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Bacteria strain H8, which produces high amount of exopolysaccharide (EPS), was isolated from soil, and identified as strain of Azotobacter chrococcum by its biochemical /physiological characteristics, EPS was extracted, partially purified and used as bioflocculant. The biochemical analysis of the partially purified EPS revealed that it was an alginate. analysis of EPS by Fourier transform infrared spectrometry (FTIR) show that the -OH groups present in bioflocculant are clearly seen at 3433.06 cm-1, the peaks attributed to the -CH3 groups present at 2916.17 cm-1 , and some distinct peaks such as carboxyl group showed strong absorption bands at 1604.66 cm-1, 1411.80 cm-1 and 1303.79 cm-1 indicate the chemical structure of alginate. The effe

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Publication Date
Thu Feb 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Identification, Antioxidant, Molecular Docking, and In Silico ADME Study for Some New Derivatives Containing Thiourea Moiety
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Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),

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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
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Effect of Laser Surface Modification on the Corrosion Resistance of Dental Alloys in Artificial Saliva Containing Alcoholic Beverages
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The objective of this study is to demonstrate the corrosion behavior of dental alloys Co-Cr-Mo, Ni-Cr-Mo and Ti-Al-V in artificial saliva at pH=4 and 37oC enriched with ethyl alcohol at 8% percentage. The linear and cyclic polarizations were investigated by electrochemical measurements. Laser surface modification was achieved for the three dental alloys to improve corrosion resistance. The results show that corrosion resistance of Co-Cr-Mo and Ni-Cr-Mo alloys only were increased after laser treatment due to the fact that laser radiation has caused a smoother surface, in addition to the decrement in corrosion current densities (icorr) for Co-Cr-Mo and Ni-Cr-Mo alloys and the reverse scan in cyclic polarization became in the wider range of

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Publication Date
Mon Mar 01 2010
Journal Name
Journal Of Economics And Administrative Sciences
The ethical dimension of administrative accountants And its impact on the improvement and growth of staff potential in the economic unit
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تعد المحاسبة بشكل عام علماً لكنها ليست من العلوم الصرفة وإنما من العلوم الإجتماعية مما يتطلب للتعامل مع المواضيع المحاسبية الأخذ بنظر الاعتبار الأشخاص المعنيين بالموضوع سواء كانوا المعدين للمخرجات المحاسبية أي المحاسبين، أو الاطراف ذوي المصالح المعنيين والمستفيدين من هذه المخرجات أي المستخدمين، ويعد المحاسب جزءاً من العملية الاجرائية نفسها وبهذا يكون دوره مزدوجاً يجمع بين كونه القائم بالبحث والقي

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Publication Date
Mon Mar 30 2026
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adopting the addition of iron waste as a source for iron (II) ion in Electro-Fenton system for the removal of triple dyes
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Use of electrodes that provide a high surface area for reaction, such as Nickel foam and Carbon Fiber Felt, has proven highly efficient in treating wastewater. In this study, a mixture of dyes (Eosin Y, Methylene Blue, and Methylene Violet) was treated using Ni foam as a cathode and carbon fiber felt as an anode in the Electro-Fenton process, relying on iron waste, such as iron filings, as the catalyst source. The analysis characterization of electrodes and iron filings was determined by Energy dispersive X-Ray (EDX) and Scanning electron microscopy (SEM) tests. The results showed high efficiency in decomposing the dye mixture. The highest Re % 96.4591 which attained after accomplishing the experiments based on Response Surface Method (RSM)

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