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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
Sat Dec 31 2022
Journal Name
Journal Of Economics And Administrative Sciences
The Impact of Management by Walking Around on the Strategic Renewal of Business Organizations (Field Research in a Sample of Excellent grade hotels - in Baghdad)
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This work aims to show the nature of the relationship between management by walking around  (the independent variable) and strategic renewal (the dependent variable), as well as it shows the effect of the independent variable on the dependent variable. Questionnaire items were considered the main tool for data collection by three basic aspects. The first involved the personal data of the respondents, while the second included items related to management by walking in five dimensions, and the third is strategic renewal items by addressing four dimensions. The tourism sector, while the community has six Excellent grade hotels was taken into account in this wor

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Publication Date
Thu Feb 01 2024
Journal Name
Structures
Accelerating reliability analysis of deteriorated simply supported concrete beam with a newly developed approach: MCS, FORM and ANN
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Reliability analysis methods are used to evaluate the safety of reinforced concrete structures by evaluating the limit state function 𝑔(𝑋𝑖). For implicit limit state function and nonlinear analysis , an advanced reliability analysis methods are needed. Monte Carlo simulation (MCS) can be used in this case however, as the number of input variables increases, the time required for MCS also increases, making it a time consuming method especially for complex problems with implicit performance functions. In such cases, MCS-based FORM (First Order Reliability Method) and Artificial Neural Network-based FORM (ANN FORM) have been proposed as alternatives. However, it is important to note that both MCS-FORM and ANN-FORM can also be time-con

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Publication Date
Thu Oct 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study the Efficiency of Poly Nicotine Amide as Anticorrosion Coating on Stainless Steel and Study Its Biological Activity
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Using an electrochemical polymerization technique at room temperature, poly nicotine amide (PNA) was produced from the monomer nicotine amide (NA) in aqueous solution. The structure of polymer layer generated on the stainless steel surface (316 L) (working electrode) is investigated by Fourier Transmission Infrared Region (FT-IR). The anti-corrosion activity of polymer coating on the stainless steel (SS 316 L) is investigated by electrochemical polarization in 0.20M solution of HCl at 293-323K. The graphene -modified polymer film-coated SS had greater protection efficiency (PE percent) when compared to Nano ZnO -modified polymer film-coated SS. For the corrosion process of SS 316 L, kinetic and thermo-dynamic parameters of activation are

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Publication Date
Sun Oct 22 2023
Journal Name
Iraqi Journal Of Science
Removal of Chromium (III) Ions from its Aqueous Solution on Adsorbent Surfaces: Charcoal, Attapulgite and Date Palm Leaflet Powder
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n the present work, a study is carried out to remove chromium (III) from
aqueous solution by: activated charcoal , attapulgite and date palm leaflet powder
(pinnae). The effect of various parameters such as contact time, and temperature has
been studied. The isotherm equilibrium data were well fitted by Freundlich and
Langmuir isotherm models. The adsorption capacity of chromium (III) that was
observed by activated charcoal , attapulgite and date palm leaflet powder (pinnae)
increased with the rise of temperature when the concentrations of Cr (III) were 600,
700 and 100mg/L respectively. The greatest adsorption capacity ofactivated
charcoal , attapulgite and date palm leaflet powder (pinnae) at 10°C was 7.51, 5.3

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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
The A Comparative Study of the Adsorption of Crystal Violet Dye from Aqueous Solution on Rice Husk and Charcoal
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            In this work, the adsorption of crystal violet dye from aqueous solution on charcoal and rice husk has been investigated, where the impact of variable factors (contact time; the dosage of adsorbent, pH, temperature, and ionic strength) have been studied. It has been found that charcoal and rice husk have an appropriate adsorption limit with regards to the expulsion of crystal violet dye from fluid arrangements. The harmony adsorption is for all intents and purposes accomplished in 45 min for charcoal and 60 min for rice husk. The amount of crystal violet dye adsorbed (0.4 g of charcoal and 0.5 g of rice husk) increased with an increasing pH and the value of 11 is the best

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Publication Date
Tue Dec 01 2020
Journal Name
Results In Physics
Alpha clustering preformation probability in even-even and odd-A<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e3355" altimg="si39.svg"><mml:msup><mml:mrow /><mml:mrow><mml:mn>270</mml:mn><mml:mo>−</mml:mo><mml:mn>317</mml:mn></mml:mrow></mml:msup></mml:math>(116 and 117) using cluster formation model and the mass formulae : KTUY05 and WS4
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Publication Date
Thu Dec 31 2020
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
SYNTHESISAND STUDY OF THE COMPLEXES OF: N-(3,4,5-TRIMETHOXY PHENYL)-N- BENZOYL THIOUREA (TMPBT) WITH A NUMBER OF TRANSITION METALS AND THEIR INDUSTRIAL AND MEDICAL IMPORTANCE: SYNTHESISAND STUDY OF THE COMPLEXES OF: N-(3,4,5-TRIMETHOXY PHENYL)-N- BENZOYL THIOUREA (TMPBT) WITH A NUMBER OF TRANSITION METALS AND THEIR INDUSTRIAL AND MEDICAL IMPORTANCE
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This paper performance for preparation and identification of six new complexes of a number of transition metals Cr (lII), Mn (I1), Fe (l), Co (II), Ni (I1), Cu (Il) with: N - (3,4,5-Trimethoxy phenyl-N - benzoyl Thiourea (TMPBT) as a bidentet ligand. The prepared complexes have been characterized, identified on the basis of elemental analysis (C.H.N), atomic absorption, molar conductivity, molar-ratio ,pH effect study, I. Rand UV spectra studies. The complexes have the structural formula ML2X3 for Cr (III), Fe (III), and ML2X2 for Mn (II), Ni (II), and MLX2 for Co (Il) , Cu (Il).

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Publication Date
Thu Jan 01 2015
Journal Name
Journal Of Chemical And Pharmaceutical Research
Studies on the interaction and effect of Mn(II), Fe(II), Co(II), Ni(II),Cu(II), Zn(II) and Cd(II) mixed- ligand complexes of cephalexin mono hydrate and furan-2-carboxylic acid to different DNA sources
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To evaluate the Interaction of Mn(II), Fe(II), Co(II), Ni(II),Cu(II), Zn(II) And Cd(II) Mixed- Ligand Complexes of cephalexin mono hydrate (antibiotics) And Furan-2-Carboxylic Acid To The Different DNA Sources. All the metal complexes were observed to cleave the DNA. A difference in the bands of complexes .The cleavage efficiency of the complexes compared with that of the control is due to their efficient DNA-binding ability and the other factors like solubility and bond length between the metal and ligand may also increase the DNA-binding ability. The ligands (Cephalexin mono hydrate (antibiotics) and Furan-2- Carboxylic acid and there newly synthesized metal complexes shows good antimicrobial activities and Binding DNA , thus, can be used

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Publication Date
Tue Jul 11 2023
Journal Name
Journal Of Educational And Psychological Researches
The Effect of the Six Thinking Hats Strategy on the Development of Essay Writing Skills and Creativity in It among Persian-Speaking Students Who are Studying Arabic Language and Literature At Shiraz University: Literature and Humanities, Shiraz University
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The study aims to investigate the effect of the Six Thinking Hats Strategy on the achievement of essay writing skills among third-year students in Arabic Language and Literature who are Persian speakers enrolled in the course of Essay Writing (III) at Shiraz University for the academic year 2019-2020. The sample of the study consisted of (15) male and female students who were taught according to the pre-posttest, using the quasi-experimental approach. After applying the statistical analysis on the scores of the post-test, the results showed that there are statistically significant differences in the average of students' achievement in the skills of essay writing in terms of using the Six Thinking Hats Strategy. The results also proved th

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Publication Date
Mon Feb 20 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis , Characterization and Biological Evaluation of the Cr(III), Mn(II), Fe(II), Fe(III), Co(II), Ni(II), Cu (II), Zn(II), Cd(II) and Hg(II) IonComplexes with Mixed Ligands (Quinolone Antibiotics and α-Aminonitrile Derivatives)
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Quinolones L1 (ciprofloxacin) are manufactured wide range anti-infection agents with great oral ingestion and magnificent bioavailability. Because of the concoction capacities found on their core (a carboxylic corrosive capacity at the 3-position) and much of the time an essential piperazinyl ring (or anothertN-heterocycle) at the 7-positionh and a carbonylvoxygenc atomi atothel 4-positioni) quinolones bind metal particlesiframing buildings which can go about as bidentate. Bidentateiligands L2=2-phenyl-2-(P-methoxy anilinee) acetonitrilel was set up by the response of Primiryiaminejwithjbenzaldehyde, in nearness of potassiumbcyanidej and acidicimedia . Theimetalledifices were portrayed by the miniaturized scale component examination (C.H

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