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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
Tue Jan 30 2024
Journal Name
Iraqi Journal Of Science
Investigating the Optimal Duration of the Sun Exposure for Adequate Cutaneous Synthesis of Vitamin D3 in Baghdad City: Depending on Fitzpatrick Skin Classification for Different Skin Types
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     Vitamin D3 deficiency is regarded as a public health issue in Iraq, particularly during the winter. Sun exposure is the main source of vitamin D3, where the surface ultraviolet (UV) radiation plays an important role in human health. The amount of time that must be spent in the sun each day was determined for the amount of exposed skin, for all skin types, with and without sunscreen under clear sky conditions in the city of Baghdad (Long 44.375, Lat 33.375). UV index data was obtained by TEMIS satellite during the year 2021. From data analysis, we found that most days during the year were within the high level of ultraviolet radiation values ​​in the city of Baghdad, and most of them were during the summer, where the person n

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Publication Date
Thu Nov 08 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Suggested Technique for Creating Physical Growth Curves Charts for Anthropometric Measurements in Admixed form in a sample of children under two years of age In Diyala Governorate
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Objective: This study aimed to assessing new suggested technique of Physical Growth Curves (PGC) charts in
children under two years old of a non-probability sample.
Methodology: A non-probability sample of size (420) children under two years selected from 12 Primary
Health Care Centers in Diyala governorate during the period from 15th Nov. 2010 to 13th Mar. 2011
according to admix of a different properties together in one chart/or growth curve chart included in at least
weight, Height, and Head circumference.
Results: the results showed different properties that can be admix together in one chart/or growth curve
chart included in at least weight, Height, and Head circumference. And to overtake the problem of the norm

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Publication Date
Sun Aug 13 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Determining of Cross Sections for 22Na (n,α) 19F reaction from Cross Sections of 19F(α,n) 22Na reaction using the reciprocity theory for the ground state
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       In this study, light elements 19F ,22Na for  (α,n) and (n,α) reactions as well as α-particle energy  from a threshold energy  to 10 MeV are used according to the available data of reaction cross sections.  The more recent cross sections data of (α,n) and (n,α) reactions are reproduced in fine steps 86.4 KeV for 22Na (n,α) 19F  in the specified energy range, as well as cross section (α,n)  values were derived from the published data of (n,α) as a function of αenergy in the same fine energy steps by using the principle inverse reactions. This calculation involves only the ground state of  19F ,22Na in the reactions 19F (α,n) 22Na ,  2

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Tax Planning Policy Directions for The Development of The Tax Outcome in Iraq for The Years (1990- 2010): An Applied Research at The General Board of Taxes
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The importance of research is to be considered by highlighting the tax policy in Iraq which extended for successive measurement of the amount of tax receipts for respective periods, the research problem represents security, economic and political issues that Iraq suffered which were very difficult since Nineties of the last century until now that led to a lake of clarity in tax policy trends, volatility in it and finally reflected on the tax revenues increase or decrease. One of the main recommendations of the research is: (The necessity to develop a deliberate strategy for tax policy in Iraq which should take into account financial, economic, and social goals in appropriate way).

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Publication Date
Thu Jul 01 2021
Journal Name
Iraqi Journal Of Science
Influence of Acid Activation of a Mixture of Illite, Koalinite, and Chlorite Clays on the Adsorption of Methyl Violet 6B Dye
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The influence of acid activation of a mixture of illite, kaolinite, and chlorite clays collected from the area of Zorbatiya (east of Iraq) on the adsorption of methyl violet 6B (MV6B) as a cationic dye was studied. The activation was carried out by using 0.25M HCl and 0.25M . Raw and acid-activated clays were analyzed by atomic force microscopy (AFM), scanning electron microscopy (SEM), and X-ray diffraction (XRD).

Batch adsorption method was used to study the adsorption of MV6B onto the raw and acid activated clays. The impacts of different factors on the adsorption process were studied, such as clay weight, agitation time, starting MV6B concentration, temperature, ionic strength, and solution pH. The adsorption process was desc

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Publication Date
Fri Dec 01 2017
Journal Name
Al-nahrain Journal For Engineering Sciences (njes)
Investigation of the thermodynamic, kinetic and equilibrium parameters of batch biosorption of Pb (II), Cu (II), and Ni (II) from aqueous phase using low cost biosorbent
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In this study, low cost biosorbent ̶inactive biomass (IB) granules (dp=0.433mm) taken from drying beds of Al-Rustomia Wastewater Treatment Plant, Baghdad-Iraq were used for investigating the optimum conditions of Pb(II), Cu(II), and Ni(II) biosorption from aqueous solutions. Various physico-chemical parameters such as initial metal ion concentration (50 to 200 mg/l), equilibrium time (0-180 min), pH (2-9), agitation speed (50-200 rpm), particles size (0.433 mm), and adsorbent dosage (0.05-1 g/100 ml) were studied. Six mathematical models describing the biosorption equilibrium and isotherm constants were tested to find the maximum uptake capacities: Langmuir, Freundlich, Redlich–Peterson, Sips, Khan, and Toth models. The best fit to the P

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Publication Date
Fri Aug 20 2021
Journal Name
Iop Conf. Series: Materials Science And Engineering
Synthesis, identification, antibacterial, and dyeing applications of complexes of hexadentate (N4O2 donor) Schiff base ligands derived from curcumin with some transition and non–transition metal cations
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Schiff base ligand (H2CANPT) was prepared by two steps: first, by the condensation of curcumin with 4-amino antipyrin produces4,4'-(((1E,3Z,5Z,6E)-1,7-bis(4-hydroxy-3- methoxyphenyl)hepta-1,6-diene-3,5-diylidene)bis(azanylylidene))bis(1,5-dimethyl-2-phenyl- 1,2-dihydro-3H-pyrazol-3-one) (CANP). Second, by the condensation of (CANP) with L-tyrosine produces2,2'-(((3Z,3'Z)-(((1E,3Z,5Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta 1,6-diene-3,5-diylidene)bis(azanylylidene))bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3-H-pyrazole- 4-yl-3-ylidene))bis(azanylylidene))bis(3-(4-hydroxyphenyl)propanoic acid) (H2CANPT). The resulted Schiff comported as hexadentate coordinated with (N4O2) atoms, then it was treated with some transition and non-transaction met

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Publication Date
Sun Jan 15 2023
Journal Name
Dental Hypotheses
Effect of addition of polymerized polymethyl methacrylate (PMMA) and zirconia particles on impact strength, surface hardness, and roughness of heat cure PMMA: An in vitro study
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Introduction: This study was designed to examine the effects of addition of the combination of polymerized polymethyl methacrylate (PMMA) and zirconia (ZrO2) particles to heat cure PMMA resin on impact strength, surface hardness, and roughness. Methods: The 70% (w/w) of polymerized PMMA powder (particle size: 0.70mm) was mixed with 30% (w/w) of zirconia powder (ZrO2) (1mm) to produce PMMA-ZrO2 filler. Ninety acrylic specimens created were divided into three groups containing 0% wt (Control group), 2% wt, and 4% wt, PMMA-ZrO2 filler. Ten specimens were used for impact strength, surface hardness and roughness test, blindly. Data were analyzed via oneway ANOVA and the Tukey post hoc test using R 3.6.3. Results: There was statistically signific

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Publication Date
Tue Feb 04 2025
Journal Name
Journal Mustansiriyah Of Sports Science
A comparative study of mental abilities and athletic achievement motivation among students of the College of Physical Education and Sports Sciences at the University of Baghdad
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Publication Date
Wed Mar 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Comparative Biochemical Study of Insulin like Growth Factor-1(IGF-1) in Sera of Controlled and Uncontrolled Dyslipidemia in Type2 Diabetic Iraqi Patients and Healthy Control.
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         The objective of the present study is to compare the effect of insulin like growth factor-1 on the lipid profile in sera of diabetic patients with and without dyslipidemia having the same medical treatment and compared with healthy control. The study included three groups. The biochemical parameters which were measured include, fasting blood sugar(FBS), glycated hemoglobin (HbA1c), fasting insulin, insulin like growth factor-1(IGF-1),  lipid profile [Total cholesterol (Tc) , triglyceride(TG), high density lipoprotein cholesterol(HDL-c) ,low density lipoprotein-cholesterol (LDL-c)and very low density lipoprotein-cholesterol (VLDL-c)], Atherogenic index of plasma(AIP), insulin resistance(IR). The resu

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