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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 Dec 26 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The design of a proposed model for the application of the insurance policy for medical errors
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The aim of this study is to design a proposed model for a document to insure the mistakes of the medical profession in estimating the compensation for medical errors. The medical profession is an honest profession aimed primarily at serving human and human beings. In this case, the doctor may be subject to error and error , And the research has adopted the descriptive approach and the research reached several conclusions, the most prominent of which is no one to bear the responsibility of medical error, although the responsibility shared and the doctor contributes to them, doctors do not deal with patients according to their educational level and cultural and there are some doctors do not inform patients The absence of a document to insu

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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Experimental Investigation for TiO2 nanoparticles as a Lubricant-Additive for a Compressor ofWindow Type Air-Conditioner
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The coefficient of performance of a window type Air-Conditioner system can be improved if a reduction in the work of compressor can be achieved by a suitable technique. The present study investigates the effect of dispersing a low concentration of TiO2 nanoparticles in the mineral oil based lubricant, as well as on the overall performance of a window type Air-Conditioner system using R22 as the working fluid. An enhancement in the COP of the refrigeration system has been observed and the existence of an optimum volume fraction noticed, with low concentrations of nanoparticles suspended in the mineral oil. Results showed that the average compressor work reduced by 13.3%, which ultimately resulted in an increase of 11.99% in the COP due to

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
New Tetra-dentate Schiff Base Ligand N2O2 and Its Complexes with Some of Metal Ions: Preparation, Identification, and Studying Their Enzymatic and Biological Activities
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In present work, new tetra-dentate ligand, titled 3,5-bis ((E)-5-Bromo-2-hydroxy benzylidene amino) benzoic acid (H3L), was prepared via an acid-catalyzed condensation process. New four metallic ligand complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions, were also prepared from the refluxing of equivalent moles. Ligand's structure and its complexes; were confirmed by numerous characterization methods, including Ultraviolet-Visible, Infrared, Mass Spectrometer, 1H and 13C Nuclear Magnetic Resonance spectra, atomic absorption, magnetic moments, and molar conductivity measurements. The results of the spectroscopic analyzes proved that the prepared ligand acts as tetradentate bi-ionic ligand and it was bond

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Publication Date
Mon Jun 13 2022
Journal Name
International Journal Of Health Sciences
Iraqi EFL teachers, supervisors and students’ perception of CLT principles and practices at Iraqi schools: A study of its benefits, snags, and future directions
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Even though in recent decades a bulk of studies have been accomplished on the use of communicative language teaching (CLT) in English as a foreign language (EFL) environments, fairly a limited numbers of studies precisely dealt with investigating the attitudes of language teachers, students and supervisors concerning the principals of CLT in the context of Iraq. Henceforth, this study was designed to delve into the attitudes of teachers, learners and supervisors about the implementation. To this end, the study was accomplished using a mixed method design. The present study was carried out in two phases: designing and using a questionnaire plus interviewing the teachers, students and supervisors (51 language learners, 41 teachers and

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Publication Date
Thu Sep 01 2016
Journal Name
Saudi Journal Of Pathology And Microbiology
Synthesis, Characterization and Antibacterial Activities of Mixed Ligand Complexes of Symmetrical Schiff Base and 8-Hydroxyquinoline with Zn(II), Cd(II) and Hg(II)
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The current work reports a new Schiff base [N1-benzylidenebenezene-1,2-diamine(L) = C20H16N2] has been synthesized from benzaldehyde (C6H5CHO) and O- aminoaniline (O-C6H4(NH2)2. Metal mixed ligand complexes of the Schiff base were prepared from chloride salts of Zn(II), Cd(II) and Hg(II) in ethanol and 8-hydroxyquinoline(8HQ)(C9H7NO) containing sodium hydroxide. All the complexes were characterized on the basis of their; FT-IR and U.V spectra, melting point, molar conductance, and determination of the percentage of the metal in the complexes by flame (AAS). In the all complexes, (8HQ) behaves as a bidentate ligand as primary ligand through –-OH phenolic group and –N groups of pyridine group. Also, the prepared ligand (L) was bidentate i

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Publication Date
Mon Apr 08 2013
Journal Name
Chemistry And Materials Research
Synthesis, spectral and antimicrobial activity of mixed ligand complexes of Co(II), Ni(II), Cu(II) and Zn(II) with Anthranillic Acid and Tributylphosphine
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Mixed ligand complexes of bivalent metal ions, viz; Co(II), Ni(II), Cu(II) and Zn(II) of the composition [M(A)2((PBu3)2]in(1:2:2)(M:A:(PBu3). molar ratio, (where A- Anthranilate ion ,(PBu3)= tributylphosphine. M= Co(II),Ni(II),Cu(II) and Zn(II). The prepared complexes were characterized using flame atomic absorption, by FT-IR, UV/visible spectra methods as well as magnetic susceptibility and conductivity measurements. The metal complexes were tested in vitro against three types of pathogenic bacteria microorganisms: (Staphylococcus, Klebsiella SPP .and Bacillas)to assess their antimicrobial properties. Results. The study shows that all complexes have octahedral geometry; in addition, it has high activity against tested bacteria. Based on th

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Publication Date
Wed May 26 2021
Journal Name
Pharmaceuticals
Pt(II)-Thiocarbohydrazone Complex as Cytotoxic Agent and Apoptosis Inducer in Caov-3 and HT-29 Cells through the P53 and Caspase-8 Pathways
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In this study, a platinum(II) complex ([Pt(H2L)(PPh3)] complex) containing a thiocarbohydrazone as the ligand was tested as an anti-proliferative agent against ovarian adenocarcinoma (Caov-3) and human colorectal adenocarcinoma (HT-29) through MTT assays. Apoptotic markers were tested by the AO/PI double staining assay and DNA fragmentation test. Flow cytometry was conducted to measure cell cycle distribution, while the p53 and caspase-8 pathways were tested via immunofluorescence assay. Results demonstrated that the cytotoxic effect of the Pt(II)- thiocarbohydrazone complexes against Caov-3 and HT-29 cells was highly significant, and this effect triggered the activation of the p53 and caspase-8 pathways. Besides, apoptosis stimulated by th

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Publication Date
Thu Sep 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
The relationship between organizational justice and empowerment and their impact on achieving organizational commitment (field study in the Department of Labor and Vocational Training)
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The research has deal with the relationship between organizational justice and empowerment and their impact on the achievement of organizational commitment in the office of Labour and Vocational Training. To study the research problem which is represented a sense that employees with low levels of organizational justice and empowerment and the reflection on the organizational commitment of the employees, so that Has been collecting data and information relating to research by designing a questionnaire, were distributed to a sample of (50) people in the office mentioned, and the results of the study to confirm the research hypotheses. and the key results of the research was the presence of correlation relationships and the effect o

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Publication Date
Fri Nov 10 2017
Journal Name
Iosr Journal Of Agriculture And Veterinary Science (iosr-javs)
Influence of adding ascorbic acid and yeast on growth and yield and Rhizobium of snap bean (Phaseolus vulgaris L.) under irrigation with saline water
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A field experiment was carried out in Horticulture Department / Collage of Agricultur e/University of Baghdad to study influence of adding ascorbic acid(asa) and bread yeast extract in snap bean cv.primel under irrigation with saline water using sodium chloride salt (NaCl) during spr ing season of 2016 .A factorial experiment using Randomized Complete Block Design( RCBD) with three replications wereconducted . The first factor includes three treatments of salinity which were tap water ( S0), 4ds.m-1(S1) and 8ds.m-1 (S2) . The second factor includes three treatments which were control treatment without any adding (C) ,ascorbic acid 0.3g.l-1( A ) and yeast extract 12g.l -1( Y ). Results showed significant and gradually decreases in all studie

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Publication Date
Wed Jun 10 2015
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
New Schiff Base Derived From Folic Acid and 3- Aminoacetophenone and its Metal Complexes with Some Transition Metals and Evaluation of Their Biological Activity
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The ligand [Potassium (E)-(4-(((2-((1-(3-aminophenyl) ethylidene) amino)-4-oxo-1,4- dihydropteridin-6-yl) methyl) amino)benzoyl)-L-glutamate] was prepared from the condensation reaction of folic acid with (3-aminoacetophenone) through Schiff reaction to give a new Schiff base ligand [H2L]. The ligand [H2L] was characterized by elemental analysis CHN, atomic absorption (A.A), (FT-I.R.), (U.V.-Vis), TLC, E.S. mass (for spectroscopes), molar conductance, and melting point. The new Schiff base ligand [H2L], reacts with Mn(II), Co(II), Ni(II), Cu(II), Cr(III) and Cd(II) metal ions and (2-aminophenol), (metal : derivative ligand : 2-aminophenol) to give a series of new mixed complexes in the general formula:- K3[M2(HL)(HA)2], (where M=Mn(II) and

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