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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
Mon Nov 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
A study of Irrigation Water Pollution By Some Heavy Metals in Baghdad Governorate
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Abstract<p>A study of irrigation water was conducted Baghdad city to find out extent of its pollution by some heavy metals (Pb, Cd, Ni, Co, CU, Cr, Zn and Fe). Water samples were collected randomly from different sources (river, well and stream). Results showed that the concentration of studied heavy metals were as follows: Lead between 0.43-11.75 mg L<sup>-1</sup>, Cadmium between 0.01-0.95 mg L<sup>-1</sup>, Nickel between 0.008-0.46 mg L<sup>-1</sup>, Cobalt between Nil - 0.185 mg L<sup>-1</sup>, Copper is between 0.326 - 1.58 mg L<sup>-1</sup>, Chromium is between Nil-0.068 mg L<sup>-1</sup>, Zinc 0.398-1.182 mg L<sup>-1</sup>, as for Iro</p> ... Show More
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Publication Date
Fri Apr 01 2011
Journal Name
Chinese Chemical Letters
Extraction of cobalt(II) from aqueous solution by N,N′-carbonyl difatty amides
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The development of economic and environmentally friendly extractants to recover cobalt metal is required due to the increasing demand for this metal. In this study, solvent extraction of Co(II) from aqueous solution using a mixture of N,N0-carbonyl difatty amides (CDFAs) synthesised from palm oil as the extractant was carried out. The effects of various parameters such as acid, contact time, extractant concentration, metal ion concentration and stripping agent and the separation of Co(II) from other metal ions such as Fe(II), Ni(II), Zn(III) and Cd(II) were investigated. It was found that the extraction of Co(II) into the organic phase involved the formation of 1:1 complexes. Co(II) was successfully separated from commonly associated metal

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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment, And Sustainability: Tmrees23fr
Effect of gold nanoparticles synthesis by plasma jet scheme on normal cell lines
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New evidence on nanotechnology has shown interest in the creation and assessment of nanoparticles for cancer treatment. Worldwide, a wide range of tumor-targeted approaches are being developed to reduce side effects and boost the efficacy of cancer therapy. One strategy that shows promise is the use of metallic nanoparticles to increase the radio sensitization of the cancer cells while reducing or maintaining the normal tissue complication probability during radiation therapy. In this study, atmospheric plasma was created using argon gas to create Au NPs using the plasma jet scheme, and their ability to induce apoptosis as an anticancer mechanism was tested. Aqueous gold tetrachloride salts (HAuCl4·3H2O) ere used to produce gold nanopartic

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Publication Date
Sat Aug 01 2015
Journal Name
Materials Science And Engineering: C
Antibacterial activity of magnetic iron oxide nanoparticles synthesized by laser ablation in liquid
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In this study, (50–110 nm) magnetic iron oxide (α-Fe2O3) nanoparticles were synthesized by pulsed laser ablation of iron target in dimethylformamide (DMF) and sodium dodecyl sulfate (SDS) solutions. The structural properties of the synthesized nanoparticles were investigated by using Fourier Transform Infrared (FT-IR) spectroscopy, UV–VIS absorption, scanning electron microscopy (SEM), atomic force microscopy (AFM), and X-ray diffraction (XRD). The effect of laser fluence on the characteristics of these nanoparticles was studied. Antibacterial activities of iron oxide nanoparticles were tested against Gram-positive; Staphylococcus aureus and Gram-negative; Escherichia coli, Pseudomonas aeruginosa and Serratia marcescens. The results sh

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Publication Date
Wed May 01 2019
Journal Name
Optik
Ag2S/ZnO Nanorods Composite Photoelectrode Prepared by Hydrothermal Method: Influence of Growth Temperature
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Publication Date
Sat Jun 06 2020
Journal Name
Egyptian Journal Of Chemistry
Treatment of petroleum refinery wastewater by electro-Fenton process using porous graphite electrodes
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Publication Date
Sun Jul 12 2020
Journal Name
Baghdad Science Journal
Spectroscopy Characterization of Ethylene Vinyl Acetate Degradation by Different Kinds of Accelerated Aging
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            This paper presents a sight about the chemical structure deformation of poly (ethylene-co-vinyl acetate) (EVA) samples according to the change ratio of rate constant values. Spectroscopy kinetics fluorescence curves are fitted for two characteristic wavelength domains of fluorescent intensities. The short wavelengths (320-400 nm) domain show spectra overlapping, while at long wavelengths (400-800 nm) domain spectra are arranged in regular for each specific accelerated aging time. The ratio of kinetics rate constant at long wavelengths to kinetics rate constant of short wavelengths is the criterion of the degree chemical structure deformation. Molar extrin

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Publication Date
Tue Oct 30 2018
Journal Name
Journal Of Engineering
Deep Oxidative Desulfurization of Model fuels by Prepared Nano TiO2 with Phosphotungstic acid
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In this study, nano TiO2 was prepared with titanium isopropoxide (TTIP) as a resource to titanium oxide. The catalyst was synthesized using phosphotungstic acid (PTA) and, stearyl trimethyl ammonium bromide (STAB) was used as the structure-directing material. Characterization of the product was done by the X-ray diffraction (XRD), X-ray fluorescent spectroscopy (XRF), nitrogen adsorption/desorption measurements, Atomic Force Microscope (AFM) and Fourier transform infrared (FTIR) spectra, were used to characterize the calcined TiO2 nanoparticles by STAB and PWA. The TiO2 nanomaterials were prepared in three crystalline forms (amorphous, anatase, anatase-rutile). The results showed that the nanoparticles of anatase TiO2 have good cata

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Publication Date
Fri Aug 01 2025
Journal Name
Fikrotuna: Jurnal Pendidikan Dan Manajemen Islam
The Difficulties Faced by Teachers in Implementing the Smart Schools Project in Iraq
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This research explores the obstacles teachers encounter in executing the smart schools initiative within the framework of Iraq, where educational facilities and digital preparedness are still at an early stage. Although worldwide trends reveal the growing use of smart technologies in education, Iraq has been hindered by systemic barriers, such as archaic curricula, restricted access to technologies, and an unqualified teaching staff. Data were collected using a validated questionnaire on 122 public school teachers working in Baghdad with a descriptive-analytical methodology. The study divided challenges into five areas: infrastructure, teacher preparedness, administrative support, curricular adaptation and cultural resistanc

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Publication Date
Thu Jan 01 2026
Journal Name
South African Journal Of Chemical Engineering
Photoelectrocatalytic degradation of tetracycline by a novel Gr /Ni-Sb-SnO2 photo-anode
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