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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
Wed Jan 01 2020
Journal Name
Arab Journal Of Basic And Applied Sciences
Reliable iterative methods for 1D Swift–Hohenberg equation
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Publication Date
Thu Mar 01 2018
Journal Name
International Journal Of Science And Nature
EXPERIMENTAL AND THEORETICAL STUDY OF 3-BENZYL -2- MERCAPTOQUINOIZOLINE-4(3H)-ONE (BMQ) AS AN INHIBITOR OF CARBON STEEL CORROSION IN ACIDIC MEDIA
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The inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati

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Publication Date
Wed Oct 26 2022
Journal Name
Aims Geosciences
Calculation and determination of radioactivity in the old district of Najaf by using the track detector CR-39 and geographical information systems (GIS) methods
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This research aims to study the radiation concentration distribution of the old District of Najaf (Iraq), where 15 samples were taken from featured sites in the District, which represents archaeological, religious, and heritage sites. Track detector CR-39 was used to calculate the concentration of three different soil weights for each sample site after being exposed for a month. Geographical information systems (GIS) were used to distribute the radioactive concentration on the sites of the samples, where two interpolation methods, namely the inverse distance weight method (IDW) and the triangle irregular network method (NIT), to study the distribution of the radioactivity concentration. The study showed that the western part of the district

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Publication Date
Wed Mar 15 2023
Journal Name
Al-academy
Geometrical Foundations of Shape in Structural Design of Contemporary Ceramic Pots "The artist "IBRAHIM SAEED" is a model"
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Each era has advantages in terms of innovation and development in form, technology, style, and design in ceramic vessels, both at the level of functional and aesthetic performance, so this study aimed to demonstrate the importance of geometrical foundations in the design structure of contemporary ceramic vessels, and also to reveal the constructive skills in The structure of the ceramic figure.
The researchers used the descriptive analytical approach to suit the nature of the study, and they described and analyzed the ceramic works in terms of geometric shape systems, elements and foundations of design in construction, formal diversity in the general design of ceramic vessels, and references and sources of artwork. In addition to th

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Publication Date
Sun Oct 02 2011
Journal Name
Journal Of Educational And Psychological Researches
Levels of Geometrical Thinking of The Students of Mathematic Department in Basic Education College at AL- Mustansiriyah University
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This  research aimes to expose the levels of geometrical thinking among the students of mathematic department in Basic Education College at AL-Mustansiriyah University throughout their respondes on the test of  geometrical thinking which consists (50) multi- choice items  distributed on the first four levels of Van Hiele ( recognition – analysis – ordering – deduction ).

The validity and the reliability of the test have been investigated. Besides, the difficulty and its discrimination have been measured. The activity of the wrong variables has been measured.

The test has been applied on (180) male and female students of the first, second and third grades.

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Publication Date
Fri Jan 24 2020
Journal Name
Iraqi Journal Of Agricultural Sciences
THE EFFECT OF TERMITES EXTRACT ON INHIBITION OF GROWTH OF SOME PATHOGENIC BACTERIA AND SYNTHESIS OF BIOFILM
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This study was aimed to extract the effective material from the dry nests of termites and detect its antibacterial activity against some pathogenic bacterial isolates and inhibit synthesis of its biofilm. Termites dry nests were collected and the effective material was extracted then the antibacterial activity was detected using the disc diffusion assay. Results were showed that the extract have antibacterial material from the Termites dry nests, this extract showed antibacterial activity against Gram positive bacteria (Staphylococcus aureus) at (21.5mm) and Gram negative bacteria ( Enterobacter sp. and Pseudomonas aeruginosa) at (26 mm and 20 mm) respectively by inhibiting their growth, as well as its effect on biofilm production o

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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design and Synthesis of New Non-Steroidal Anti-inflammatory Agents with Expected Selectivity toward Cyclooxygenase-2 Inhibition
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This study includes design and synthesis of new non-steroidal anti-inflammatory agents (NSAIDs) with expected cyclooxygenase-2 (COX-2) selective inhibition to achieve better activity and low gastric side effects. Two series of compounds have been designed and synthesized as potential NSAIDs,these  are:     Salicylamide derivatives (compounds 3,4,5 ) and Diflunisal derivatives (compounds 10&11). In vivo acute anti-inflammatory effect of one of the synthesized agents (compound 3)  was evaluated in the rat using egg-white induced paw edema model of inflammation. Preliminary pharmacological study revealed that compound 3 exhibited less anti-inflammatory effect  compared to that of aspirin after

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Nonlinear optical properties of polymer [PMMA] thin films doped with dye lasing compounds, Rhodamine 6G and Acriflavine in chloroform solvent by using dip coating method
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The fluorescence emission of Rhodamine 6G (R6G) and Acriflavine dyes in PMMA polymer have been studied by changing the irradiation and exposure time of laser light to know the effect of this parameter. It was found that the fluorescence intensity decreases in the polymer samples doped dyes as the exposure time increases and then reaches stabilization at long times, this behavior called photobleaching, which have been shown in liquid phase less than solid phase. Using 2nd harmonic with wavelength 530 nm laser, the photobleaching effect in the two dye-doped polymers different solvent but same was studied. It was observed that photobleaching of by different solution and by using dip spin coating the photobleaching seem in liquid phase more

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Nonlinear optical properties of polymer [PMMA] thin films doped with dye lasing compounds, Rhodamine 6G and Acriflavine in chloroform solvent by using dip coating method
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The fluorescence emission of Rhodamine 6G (R6G) and Acriflavine dyes in PMMA polymer have been studied by changing the irradiation and exposure time of laser light to know the effect of this parameter. It was found that the fluorescence intensity decreases in the polymer samples doped dyes as the exposure time increases and then reaches stabilization at long times, this behavior called photobleaching, which have been shown in liquid phase less than solid phase. Using 2nd harmonic with wavelength 530 nm laser, the photobleaching effect in the two dye-doped polymers different solvent but same was studied. It was observed that photobleaching of by different solution and by using dip spin coating the photobleaching seem in liquid phase

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Publication Date
Wed Mar 31 2021
Journal Name
Indones. J. Chem.,
Synthesis and DFT Study of the Complexation of Schiff Base Derived Curcumin and L-Tyrosine with Al(III), Ag(I), and Pb(II) Metal Ions
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The multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-di ene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the

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