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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
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and characterization Studies of Metal Complexes with Schiff base derived from 4-[5-(2-hydoxy-phenyl)-[1,3,4-oxadiazol-2-ylimino methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
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New metal complexes of the ligand 4-[5-(2-hydoxy-phenyl)-[1,3,4- oxadiazol -2-ylimino methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one (L) with the metal ions Co(II), Ni(II), Cu(II) and Zn(II) were prepared in alcoholic medium. The Schiff base was synthesized through condensate of [4-antipyrincarboxaldehyde] with[2-amino-5-(2-hydroxy-phenyl-1,3,4- oxadiazol] in alcoholic medium . Two tetradentate Schiff base ligand were used for complexation upon two metal ions of Co2+, Ni2+, Cu2+ and Zn2+ as dineucler formula M2L2.4H2O. The metal complexes were characterized by FTIR Spectroscopy, electronic Spectroscopy, elemental analysis, magnetic susceptidbility measurements, and also the ligand was characterized by 1H-NMR spectra, and m

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Publication Date
Sun Mar 06 2022
Journal Name
Al–bahith Al–a'alami
The exposure of the elderly to the news of the Corona pandemic TV and its reflection on their behavior: A survey study of a sample of the public of Baghdad governorate
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A Survey Study Of A Sample Of The Public Of Baghdad  Governorate

The current study aimed to identify the most prominent psychological and behavioral repercussions of the exposure of the elderly to the news of the Corona pandemic and to determine the mechanisms of their exposure. On an intended sample on both sides of (Al-Karkh and Al-Rasafa) and the simple random sample was adopted to choose the place of distribution of the questionnaire and the intentional sample.

 The research concluded several results, most TV news is still a primary source of information and that most of the sample move between stations to see more information about the pandemic and that the presentation of views confuses the elderly ،There

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Publication Date
Mon Mar 25 2019
Journal Name
Al-academy
The Dialectic of the Living Body (the actor) and the Dead Body (the Sinography Item) in the Construction of the Staged Image of the Play: جاسم كاظم عبد - عماد هادي عباس
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The current research deals with the dialectical relationship resulting from the conflict in the violent combination and construction of the living ( the actor)and the dead (the item) in the structure of the Sinography construction and the emergence of the theatrical play space , which can be summed up by the following question: what is the nature of the dialectical relationship between the living (the actor) and the dead( the item) in the Sinography creation, which limited the research in a central objective : to identify the controversy of the living (actor) and the dead (item) in the performance unit of the theatrical scene . The research, in its objective limits set forth in its methodological framework, analyzes this controversy in o

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Publication Date
Mon Dec 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Banking Governance According to the principles of the Basel Committee and its impact on the achievement of the strategic objectives of banks Study in a sample of private commercial banks Iraqi
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     This study aims to impact statement played by banking governance according to the decisions of the Basel Committee in achieving the strategic objectives of the banks, But order to achieve the this goal has been the adoption of two hypotheses in addition to the two main hypotheses as sub answered preliminary The study seeks to verify their health and two (no correlation relationship and impact between Banking  governance and achieve strategic objectives), has been tested hypotheses. Study has reached

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Publication Date
Sat Apr 01 2023
Journal Name
Alexandria Engineering Journal
Employing Sisko non-Newtonian model to investigate the thermal behavior of blood flow in a stenosis artery: Effects of heat flux, different severities of stenosis, and different radii of the artery
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Publication Date
Sun Jan 01 2017
Journal Name
Iraq Journal Of Agricultural Research
THE COMPARATIVE STUDY OF THE TOTAL COSTS AND NET REVENUE OF DIFFERENT TILLAGE SYSTEMS USING TWO TYPES OF SEEDLINGS IN THE PRODUCTION OF BARLEY GREEN VARIETY SAMEER IN THE GYPSUM SOILS
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Publication Date
Tue Nov 02 2021
Journal Name
Indonesian Journal Of Chemistry
Preparation and Characterization of New Tetra-Dentate N<sub>2</sub>O<sub>2</sub> Schiff Base with Some of Metal Ions Complexes
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This study describes preparation a new series of tetra-dentate N2O2 dinuclear complexes Cr(III), Co(II)and Cu(II) of the Schiff base 2-[5-(2-hydroxy-phenyl)-1,3,4-thiadiazol-2-ylimino]-methyl-naphthalen-1-ol], (LH2) derived from 1-hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. These ligands were characterized by FT-IR, UV-Vis, Mass spectra, elemental analysis, and 1H-NMR. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, thermal Analysis (TGA), and metal analysis by atomic absorption. The stoichiometry of metal to ligand, magnetic susceptibility, and electronic spectra measurements show an octahedral geom

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Publication Date
Thu Apr 01 2021
Journal Name
Chaos, Solitons & Fractals
Modeling and analysis of an <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si7.svg"><mml:mrow><mml:mi>S</mml:mi><mml:msub><mml:mi>I</mml:mi><mml:mn>1</mml:mn></mml:msub><mml:msub><mml:mi>I</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi>R</mml:mi></mml:mrow></mml:math> epidemic model with nonlinear incidence and general recovery functions of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si8.svg"><mml:msub><mml:mi>I</mml:mi><mml:mn>1</mml:mn></mml:msub></mml:math>
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Publication Date
Sun Jun 08 2025
Journal Name
Journal Of Studies And Researches Of Sport Education
The effect of rebound jumping exercises on the development of the special strength of the lower limbs among the players of the National Center for the Nurturing of Talented Sports in the high jump.
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The high bounce activity according to the fosbery way is regarded as of the difficult sports concerning its way of training and perfection due to hard technique of its performance on one hand and because it depends on the player’s ability to overcome body weight resistance against the gravity. In addition to the strong ability to control the body posture when leaving the land and flying over the barrier. This activity needs to high plosion power at the moment of bouncing and this plosion depends on the period of bouncing, so the two researchers aimed to use a mechanical bouncing platform and an electronic one through several training by one foot and both feet in different directions and positions in order to reduce the time of bouncing an

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Publication Date
Thu Jan 23 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The use of property sampling reduce of the Audit dangerous of auditor judgmentsApplied Research in Board of supreme Audit: Applied Research in Board of supreme Audit Accounts of the State Company for Cotton industries
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This research aims to clarify the advantages of statistical sampling method and provided the scientific basis of the auditor was able to defend the future of any objection to the validity of his opinion on the financial statements of the restrictions of personal rule as much as possible during the stages of the general Company for Cotton industries.Aresearc An applied study in the Board of supreme Audit  (the accounts of the cotton industry), have been used, a researcher at the theoretical side to achieve the objectives of the research methodology descriptive inference in the collection and analysis of financial statements of the circle (sample) for the financial year (2008). To achieve the objectives of the field study was designed

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