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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 Feb 23 2026
Journal Name
Journal Of Entomology And Zoology Studies
Genomic diversity and prevalence of Rotavirus in cow and buffalo calves in middle area of Iraq
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A total of 335 suspected fecal sample were collected from calf of cattle and buffalo with age in between (3 days to 4 months) from middle area of Iraq between November 2016 to May 2017.

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Publication Date
Thu Aug 01 2024
Journal Name
Egyptian Journal Of Aquatic Biology And Fisheries
Climate Changes and Their Impact on Phytoplankton and Physicochemical Properties of the Tigris River, Baghdad, Iraq
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The study was conducted in the Tigris River in Baghdad during May 2021 until March 2022 to follow the impact of climate change, rising temperatures, and the presence of pollutants on the dynamics of phytoplankton and some physicochemical variables from four sites. The results showed that the climatic conditions during different seasons, in addition to the nature of the sampling sites, have a clear and significant impact on the studied traits and, in turn, affect the phytoplankton community. The highest average temperature (30.67 ˚C) was recorded; the pH values ranged between 8.70 & 6.75; the electrical conductivity (1208.18-770.11 µS/cm ) and the total dissolved solids (TDS) (778.95- 439.49 mg/L) were evaluated. Upon measuring

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Publication Date
Mon Dec 23 2019
Journal Name
Modeling Earth Systems And Environment
Facies architecture and stratigraphic sequence of Zubair Formation in Majnoon and Suba oil fields, Southern Iraq
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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Al- Nahrain University-science
Correlation between Levels of Serum Prolactin and Total Sialic Acids Concentrations in Fertile and Infertile Women
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The aim of this study was investigating the correlation between elevation of Prolactin levels and the increase of the concentrations of total sialic acids. The study was performed on 149 women consisted of 93 infertile hyperprolactinimic women (patients), age ranged16-38 years old, and 56 normoprolactinemic women as a control group, 18-37 years old. Serum prolactin (PRL) and gonadotroph hormones (Follicle stimulating hormone FSH and Luteinizing hormone LH) were measured using enzymatic immunoassay (EIA) method, resorcinol method for serum total sialic acids (SIA). Patients were divided into four groups, each group represented the level of prolactin of infertile women as follow: G1= (21-30), G2= (31-40), G3= (41-50), and G4= (51-60) ng/mL. S

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Publication Date
Fri Jan 01 2010
Journal Name
Al- Mustansiriya J. Sci
Synthesis and Characterization of Mixed Ligand Complexes of Some Transition Metals with Alanine and 8-Hydroxyqinoline
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The mixed ligand complexes of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) with alanine and 8-hydroxyqinoline (Oxine) were synthesized and characterized by FT-IR ,spectra electronic, flam-AAS] along with conductivity measurements , solubility , melting point, magnetic susceptipibility.The synthesized complexes were tested in vitro for antimicrobial activity. The results obtained indicated that some of these complexes are more active than with others.

Publication Date
Fri Jun 01 2018
Journal Name
Oriental Journal Of Chemistry
Synthesis, Spectral and Biochemical Studies of New Complexes of Mixed Ligand Schiff Base and Anthranilic Acid
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In this rescrch,new mixed ligand Schiff base complexes of Mn(II),Co(II),Ni(II),Cu(II), Cd(II), and Hg(II) are formulated from the Schiff base( L)resulting from  o-phathalaldehyde(o-PA) with p-nitroaniline(p-NA)as a primary ligand and anthranilic acid as a subordinate ligand. Diagnosis of prepared Ligand and its complexes is done by spectral methods mass spectrometer;1H -NMR for ligand Schiff base FTIR, UV-Vis, molar conductance, elemental microanalyses, atomic absoption and magnetic susceptibility. The analytical studies for the all new complexes have shown octahedral geometries. The study of organicperformance  of ligand Schiff base and its complexes show various activity agansit four type of bactria two gram (+) and two gram (-) .

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Publication Date
Tue Dec 01 2020
Journal Name
Marine And Petroleum Geology
Chemical and isotope composition of the oilfield brines from Mishrif Formation (southern Iraq): Diagenesis and geothermometry
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Publication Date
Tue Jul 17 2018
Journal Name
Materials Research Express
Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)
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This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle

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Publication Date
Tue Mar 01 2011
Journal Name
Journal Of Kufa For Chemical Science
systhesis,spectral and kinetic of N2O2macrocycle ligand with divalent metal ions ( Co , Ni and Cu ) complexes
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Publication Date
Sat Jul 18 2020
Journal Name
College Of Islamic Sciences
Facilitating Tributaries (Supporters) in the Differences between Al Dhadhiya and Al Dhaiya": Dhadhiya and Al Dhaiya"
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   الضاد والظاء موطن تفرد العربية وفخرها ، الفت فيهما العشرات والعشرات من المصنفات الثرّة لكثرة ذرائع تلابسهما والخلط بينهما ، فهما متشابهان في هيكل البناء ، وإخراجهما متداخل على اللسان ، وألفاظهما متناظرة برحابة في الإملاء ، فضلاعن  اشكالهما  إلى حدّ الآن ، مما حثني على التفكير في وسائل تسهل المطروح وتمد جسراً بين أجزائه عسى أن تدنو قطافه في دفع الشبهة ومواراتها ، فتحصلت لي امور ادرتها بكلمتين مف

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