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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
Sat Mar 25 2023
Journal Name
International Journal Of Drug Delivery Technology
Preparation, Characterization, Antioxidant and Antibacterial Studies of New Metal (II) Complexes with Schiff Base for 3-amino-1-phenyl-2- pyrazoline-5-one
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A new ligand complexes have been synthesis from reaction of metal ions of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Hg(II), Pd(II) and Pt(II) with schiff base LH. 5-[(2-Hydroxy-naphthalen-1-ylmethylene)-amino]-2-phenyl-2,4-dihydro-pyrazol-3-one, this ligand was characterized by Fourier transform infrared (FTIR), UV-vis, 1H, 13CNMR, and mass spectra. All complexes were characterized by techniques micro analysis C.H.N, UV-vis and FTIR spectral studies, atomic absorption, chloride content, molar conductivity measurements and magnetic susceptibility. The ligand acts as bidentate, coordination through nitrogen atom from azomethin group and deprotonated phenolic oxygen atom. The spectroscopic and analytical measurements showed that

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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Engineering
Study the Properties of Sodium Silicate Composite as a Barrier Separating Between the Internal Oil Distillation Towers and Chemical Fumes of Crude Oil
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The study of surface hardness, wear resistance, adhesion strength, electrochemical corrosion resistance and thermal conductivity of coatings composed from sodium silicate was prepared using graphite micro-size particles and carbon nano particles as fillers respectively of concentration of (1-5%), for the purpose of covering and protecting the oil distillation towers. The results showed that the sodium silicate coating reinforced with carbon nano-powder has higher resistance to stitches, mechanical wear, adhesive and thermal conductivity than graphite/sodium silicate composite especially when the ratio 5% and 1%, the electrochemical corrosion test confirmed that the coating process of stainless steel 304 lead to increasin

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Publication Date
Tue May 19 2026
Journal Name
Al–bahith Al–a'alami
Evaluation in the Kurdish Media Institutions (A Descriptive Study Survey)
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The importance of evaluation depends on many institutions, whether governmental or private, including media institutions, rely on the list to evaluate the weight of things and appreciation, as well as judging things, achievements, and everything related to the institution is concerned. Because through evaluation, institutions can recognize weaknesses and strengths. It is also an effective tool for management review, through which the institution can review everything related to planning and decision-making, leadership, incentives and other administrative matters.

Therefore, this study attempts to shed light on the evaluation process, its basics and its importance in general and in the Kurdish media institutions as a model in part

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Publication Date
Mon Feb 28 2022
Journal Name
Structural Chemistry
Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study
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Abstract<p>The sensitivity of SnO<sub>2</sub> nanoparticles/reduced graphene oxide hybrid to NO<sub>2</sub> gas is discussed in the present work using density functional theory (DFT). The SnO<sub>2</sub> nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO<sub>2</sub> particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in</p> ... Show More
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Publication Date
Sat Feb 01 2025
Journal Name
Advanced Journal Of Chemistry, Section A
Synthesis and Characterization of Heterocyclic Derivatives to Evaluate their Efficiency as Corrosion Inhibitors for Carbon Steel in Saline Medium
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This work includes preparation of Az, Qz, and Tz derivatives from the reaction of Schiff base (Sb) derivative with anthranilic acid, chloroacetyl chloride, and sodium azide, as well as, the characterization via FT-IR, 1H-NMR, and 13CNMR. The anticorrosion inhibition of these compounds was studied and the measurements of carbon steel (CS) corrosion in sodium chloride solution 3.5% (blank) and inhibitor in solutions were calculated at a temperature range of 293-323 K by the technique of electrochemical polarization. In addition, some thermodynamic and kinetic activation parameters for inhibitor and blank solutions (Ea⋇, ΔH⋇, ΔS⋇, and ΔG⋇) were determined. The results showed high inhibition efficacy for all the prepared compounds,

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Scopus
Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Synthesis of Novel N-Substituted Dimethylmaleimidyl Esters and Their Applications as Plasticizers for Poly(Vinyl Chloride)
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Three N-(hydroxylphenyl) dimethylmaleimides were directly prepared in good yields (81-86)% from the reaction of dimethylmaleic anhydride with amino phenols. The prepared imides were esterified to the corresponding benzoates, methacrylates and cinnamates via their reaction with different acid chlorides in the presence of triethylamine. The prepared esters were tested as plasticizers for PVC via preparing of thirty six samples of PVC with the prepared esters in certain weight ratio followed by recording their softening points. Comparison the results with the universal plasticizers for PVC (DOP) and (DBP) indicated that the prepared esters in general have high plasticizing efficiency.

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Crossref
Publication Date
Sat Feb 28 2026
Journal Name
Journal Of Molecular Structure
Synthesis, Characterization, Molecular Docking and anti-corrosion activities of new Pyrimidine Derivatives
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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, molecular docking and anti-corrosion activities of new pyrimidine derivatives
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In the present study, chalcone derivatives were synthesized via the Claisen-Schmidt condensation of 2-methyl acetanilide or 4-nitro acetanilide with p-dimethyl amino benzaldehyde in an ethanolic sodium hydroxide solution. The resulting chalcone reacted with urea or thiourea to produce several novel pyrimidine derivatives. All the synthesized compounds were characterized by FTIR, 1HNMR and 13CNMR spectroscopy. Before the synthesis process, molecular docking studies were performed to evaluate the potential of the synthesized molecules as drug candidates. Thus, molecular docking studies were performed using the CCDC GOLD suite (version 2025). The molecular docking results showed that the synthesized molecules had a noticeable affinity towards

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Experimental Studies and Finite Element Modeling of Piles and Pile Groups in Dry Sand under Harmonic Excitation
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Foundations supporting reciprocating engines, radar towers, turbines, large electric motors, and generators, etc. are subject to vibrations caused by unbalanced machine forces as well as the static weight of the machine. If these vibrations are excessive, they may damage the machine or cause it not to function properly. In the case of block foundation, if changes in size and mass of the foundation do not lead to a satisfactory design, a pile foundation may be used. In this study, the dynamic response of piles and pile Groups in dry sand is investigated experimentally. The analysis involves the displacement response under harmonic excitation. In addition, a numerical modeling by using finite element method with a three-dimensional formula

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Crossref (5)
Crossref
Publication Date
Sun Sep 01 2024
Journal Name
Results In Engineering
Implementation of a control and monitoring system for a cathodic protection cell to mitigate localized corrosion in fixed and mobile steel structures
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