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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
Thu Jan 01 2009
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Complexeation Behavior of CoII, NiII, CuII, ZnII, and CdII Ions Toward Schiff Base Derived From 2, 4-Dihydroxy Benzaldehyde and O-Phenylene Diamin
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The aim of this work covers the synthesis and characterization of the new tertra dentate ligand (H4L) containing (N and O) as donor set atoms kind (N2O2) where: H4L=Bis-1,2 (2,4- dihydroxybenzylediene phylinediamine . The preparation of ligand contains reaction 2, 4 - Dihydroxy benzaldehyde and o-phenylene diamine . Schiff base was reacted with some metal ions in the presence of methanol to give the complexes in the general formula [M (H2L)] where: MII = Co, Ni, Cu, Zn, Cd. All compounds were characterized by spectroscopic methods I.R , U.V.-Vis, metal content and molar conductivity measurements, showed that the complexes are non-electrolyte. The proposed geometry for all of the proposed complexes was a tetrahedral while Ni complex was squa

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Publication Date
Sun Apr 04 2010
Journal Name
Journal Of The Faculty Of Medicine Baghdad
The Possible beneficial effects of Antioxidant drugs (Vitamin C and E) and Allopurinol in the management of Pre-eclamptic patients treated with Methyldopa.
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Background: Pre-eclampsia is culmination of a multi-step process that related in part to elevated oxidative stress and associated with hyperurecimia.
Patients and methods: Thirty normotensive and hundred pre-eclamptic pregnant women attending to Al-Basra hospital of pediatrics, obstetrics and gynecology were participated in this study. The patients were randomized into six groups. They were treated with methyldopa alone, methyldopa plus vitamin C, methyldopa plus vitamin E, methyldopa plus vitamin C and E, and methyldopa plus allopurinol. The oxidative stress (MDA), renal function parameters, systolic and diastolic blood pressure were evaluated before treatment and 14 day after initiation of therapy.
R

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Building social intelligence scale and applied to a sample at the Deprived and non-Deprived students from their parents at the Secondary stage
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The current research aims to :
•know the level of social intelligence of the sample as a whole .
. •taraf statistically significant differences in social intelligence between disadvantaged and
non-disadvantaged peers .
To achieve these objectives, the selected sample of Talbhalmrahlh medium and specifically
students of the second grade average, were chosen randomly stratified's (360) students
included sex (male, female) and (deprived of the Father and the non-deprived) for the
academic year (2013-2014) for the province of Baghdad on both sides (Rusafa-Karkh (
As applied to them measurements of social intelligence, which is prepared by the researcher,
having achieved _khasaúsma of psychometric (valid and re

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Publication Date
Sat May 11 2024
Journal Name
Tech Hub Journal
The prevailing leadership Patterns and personal traits and their relationship to innovative thinking of female physical education teachers in middle schools in Baghdad
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Teachers play a critical role in planning, organizing, coordinating, monitoring, and instructing, hence the topic of leadership styles receives a lot of attention. As a result, the physical education school is regarded as the most significant component of the educational process because it has the ability to weave together the teaching and educational skills, attitudes, and capacities that its students develop. Fits into their identities through her relationship with them. Teachers play a critical role in planning, organizing, coordinating, monitoring, and instructing, hence the topic of leadership styles receives a lot of attention. As a result, the physical education school is regarded the most significant aspect in the educational proces

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Publication Date
Fri Jan 10 2025
Journal Name
Tikrit Journal Of Administrative And Economic sciences
Analyzing the relationship between human resource management practices and the creative behavior of employees Analytical research in the Ministry of Science and Technology
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Publication Date
Sun May 28 2017
Journal Name
Curr Res Microbiol Biotechnol
Human Cytomegalovirus Immunoglobulin G (IgG) and Immunoglobulin M (IgM) Seropositivity among Pregnant Women in Baghdad City and Their Relations to the Abortion Factors
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Publication Date
Tue Oct 10 2023
Journal Name
Current Trends In Biotechnology And Pharmacy
In silico Molecular Docking and Scrutinizing Druglike Properties of Selected Phytoconstituents Against TAK1, Xanthin Oxidase, and IL-1 β Targets in Gouty Arthritis
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Publication Date
Fri Aug 18 2023
Journal Name
Medicinal Chemistry Research
New tolfenamic acid derivatives with hydrazine-1-carbothioamide and 1,3,4-oxadiazole moieties targeting VEGFR: synthesis, in silico studies, and in vitro anticancer assessment
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Publication Date
Tue Mar 01 2022
Journal Name
Academy Of Accounting And Financial Studies Journal
Impact of Digital Audit on Improving performance Quality and Reduce Costs An applied research in a sample of private auditing firms and offices
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Publication Date
Mon Apr 01 2024
Journal Name
Journal Of Krishna Institute Of Medical Sciences University
Study of CD31 IHC expression in dysplastic and malignant lesions of the cervix and its correlation to IHC expression of HPV (16E6 + 18E6)
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