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DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surface that separates the metal from harsh acid solution and thereby protects it from destructive disintegration, according to the AFM study. The experimental findings are supported by the theoretical method of density functional theory (DFT) at the B3LYP/6-311 ++G basis set for inhibitor.

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Publication Date
Mon May 01 2023
Journal Name
Journal Of Molecular Liquids
On the influence of hydrocarbons solvents on the inhibition efficiency of some organic corrosion inhibitors: Theoretical and validation studies
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Publication Date
Tue Dec 31 2019
Journal Name
Biochemical & Cellular Archives
8-HYDROXY-2-DEOXY GUANOSINE IS A NOVEL NEW BIOCHEMICAL MARKER FOR PATIENTS WITH MULTIPLE SCLEROSIS AND CORRELATION WITH PARAOXANASE-1 AND MDA
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Multiple sclerosis (MS) is a chronic, inflammatory demyelinating disease of central nervous system with complex etiopathogenesis that impacts young adults (Lee et al., 2015), and MS impacts younger and middle aged character and leads to a range of disabilities that can alter their daily routines (Yara et al, 2010). Although, the exact cause of MS is still undetermined, the disease is mediated by adaptive immunity through the infiltration of T cells into the central nervous system (Bjelobaba et al, 2017). MS causes the Focal neurological symptomsand biochemical changes in the molecular level and the variation of neural cells such as loss or alteration of sensation, motor function, visible signs such as blurred vision or transient blindness,

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Kinetic and Mechanistic Studies for the Gas-phase Reaction of Ozone with 2, 3-Dimethyl-2-Butene and 1, 3-Butadiene
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The reactions of ozone with 2,3-Dimethyl-2-Butene (CH3)2C=C(CH3)2 and 1,3-Butadiene CH2=CHCH=CH2 have been investigated under atmospheric conditions at 298±3K in air using both relative and absolute rate techniques, and the measured rate coefficients are found to be in good agreement in both techniques used. The obtained results show the addition of ozone to the double bond in these compounds and how it acts as function of the methyl group substituent situated on the double bond. The yields of all the main products have been determined using FTIR and GC-FID and the product studies of these reactions establish a very good idea for the decomposition pathways for the primary formed compounds (ozonides) and give a good information for the effe

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes
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A novel Schiff base (SB) ligand, abbreviated as HDMPM, resulted from the condensation of 2-amino-4-phenyl-5-methyl thiazole and 4-(diethylamino)salicyaldehyde, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions in high yield were formed. The physico-chemical techniques such as elemental analysis, molar conductance, IR, 1H and 13C NMR, mass spectroscopy, and electronic absorption studies were utilized to characterize the synthesized compounds. The studied compounds were examined for their possible anticancer activity against a number of human cancerous cell lines, including A549 lung carcinoma, HepG2 liver cancer, HCT116 colorectal cancer, and MCF-7 breast cancer cell lines, with doxorubicin serving as the standard. The s

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Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Risk-Based Inspection Due to Corrosion Consequences for Oil and Gas Flowline: A Review
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   The petroleum industry, which is one of the pillars of the national economy, has the potential to generate vast wealth and employment possibilities. The transportation of petroleum products is complicated and changeable because of the hazards caused by the corrosion consequences. Hazardous chemical leaks caused by natural disasters may harm the environment, resulting in significant economic losses. It significantly threatens the aim for sustainable development. When a result, determining the likelihood of leakage and the potential for environmental harm, it becomes a top priority for decision-makers as they develop maintenance plans. This study aims to provide an in-depth understanding of the risks associated with oil and gas pipeli

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Publication Date
Thu Mar 20 2014
Journal Name
Molecules
Synthesis of New 2,5-Di-substituted 1,3,4-Oxadiazoles Bearing 2,6-Di-tert-butylphenol Moieties and Evaluation of Their Antioxidant Activity
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Eleven new 2,6-di-tert-butyl-4-(5-aryl-1,3,4-oxadiazol-2-yl)phenols 5a–k were synthesized by reacting aryl hydrazides with 3,5-di-tert butyl 4-hydroxybenzoic acid in the presence of phosphorus oxychloride. The resulting compounds were characterized based on their IR, 1H-NMR, 13C-NMR, and HRMS data. 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assays were used to test the antioxidant properties of the compounds. Compounds 5f and 5j exhibited significant free-radical scavenging ability in both assays.

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
A New Approach for Developing Spectrophotometric Determination of Phenylephrine Drug in Pure, Pharmaceutics and Serum Samples Using Sodium Periodate as Oxidizing Agent via a Green Method of CFIA/Merging Zone Technique
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     The research involved a rapid, automated and highly accurate developed CFIA/MZ technique for estimation of phenylephrine hydrochloride (PHE) in pure, dosage forms and biological sample. This method is based on oxidative coupling reaction of 2,4-dinitrophenylhydrazine (DNPH) with PHE in existence of sodium periodate as oxidizing agent in alkaline medium to form a red colored product at ʎmax )520 nm (. A flow rate of 4.3 mL.min-1 using distilled water as a carrier, the method of FIA proved to be as a sensitive and economic analytical tool for estimation of PHE.

Within the concentration range of 5-300 μg.mL-1, a calibration curve was rectilinear, where the detection limit was 3.252 μg.mL

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Publication Date
Mon Oct 01 2012
Journal Name
Al–bahith Al–a'alami
Dealing of the Providers of Sport Media Content with Crises : (The Department of Media of the Ministry of Youth and Sports a Model)
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In a report by Transparency Organization in 2010, Iraq has 200 newspapers, magazines, sixty-seven radio stations and 45 satellite TV channels. The increase in these figures is measured in days or weeks and not months and years. This fact confirms the importance of studying content providers, especially youth sports content, for two reasons: the first is that young people constitute the highest percentage in Iraqi society, with all the potential involved in shaping the future aspects; the second reason is that for years sport has become an important pillar in people's lives not only in the entertainment aspect as it was seen in the past; Rather, sport has an influential presence in politi

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Chemical Sensor Based on a Hollow-Core Photonic Crystal Fiber
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In this work a chemical sensor was built by using Plane Wave Expansion (PWE) modeling technique by filling the core of 1550 hollow core photonic crystal fiber with chloroform that has different concentrations after being diluted with distilled water. The minimum photonic bandgap width is.0003 and .0005 rad/sec with 19 and 7 cells respectively and a concentration of chloroform that filled these two fibers is 75%.

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Publication Date
Mon Aug 01 2022
Journal Name
Inorganic Chemistry Communications
Study the application of new type green corrosion inhibitors for iron metal
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Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca

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