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Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Formulating a strategy for the Northern Oil Company(Case Study)
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                  The research aims to present a proposed strategy for the North Oil Company, and the proposed strategy took into account the surrounding environmental conditions and adopted in its formulation on the basis and scientific steps that are comprehensive and realistic, as it covered the main activities of the company (production and exploration activities, refining and refining activities, export and transport of oil, research and development activity, financial activity, information technology, human resources) and the (David) model has been adopted in the environmental analysis of the factors that have been diagnosed according to a

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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
Results on a Pre-T_2 Space and Pre-Stability
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This paper contains an equivalent statements of a pre-  space, where  are considered subsets of with the product topology. An equivalence relation between the preclosed set  and a pre-  space, and a relation between a pre-  space and the preclosed set  with some conditions on a function  are found. In addition, we have proved that the graph  of  is preclosed in if  is a pre-  space, where the equivalence relation  on  is open.

     On the other hand, we introduce the definition of a pre-stable ( pre-stable) set by depending on the concept of a pre-neighborhood, where we get that every stable set is pre-stable. Moreover, we obtain that

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Publication Date
Wed Jun 14 2023
Journal Name
Al-academy
External treatments for the space between the institute and the contrast in contemporary theater
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Theater is a renewed art until this moment, and it does not stray from its components from life and its spaces in general, but rather is derived from them according to characteristics and directions intended to differ based on finding other, more effective solutions, Therefore, the research entitled (Extractive treatments of the space between tradition and contrast in contemporary theater) consists of four chapters. The first chapter came under the title (the methodological framework). Where he dealt with the research problem and then the importance of the research and the goal of the research as well as the objective, temporal and spatial limits of the research, In addition to defining the terminology and then finding the procedural ter

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
The Effect of Magnetic Water for Chemical Fertilizer in Tomato Plant
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The research aims to find ways to minimize the use of quantities of chemical fertilizers in agriculture in order to get to an environment that is free of contaminants. Magnetized water technology used in the experience of planting seeds of tomatoes Thomson type to obtain a higher efficiency to absorb fertilizer NRK in the protected environment of the period from February to June. Magnetized water system used locally made levels Gaues (4800,2500,1500) concentrations of 50 to 100% for each level and the rate of (4) replicates, and results indicated that the severity of the magnet (4800 Gaues) and a concentration of 50% gave the highest percentage of tomato fruit size and intensity ( 1500 Gaues) and a concentration of 100% did not give any inc

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Computational Optimization of the Radial and Spiral Distortion Aberration Coefficients of Magnetic Deflector
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Abstract:The optimum design of the magnetic deflector with the lowest values of the radial and spiral distortion aberration coefficients was computed. The optimized calculations were made using three models, Glaser bell-shaped, Grivet-lenz and exponential models. By using the optimum axial field distribution, the pole pieces shape which gave rise to those field distributions was found by using the reconstruction method. The calculations show that the results of the three models coincide at the lower values of the excitation parameter. In general the Glaser- bell shaped model gives the optimum results at the whole range of the excitation parameter under investigation.The negative values of the spiral distortion aberration coefficient appears

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Publication Date
Tue Jun 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Treatment of Al-Muthanna Petroleum Refinery Wastewater by Electrocoagulation Using a Tubular batch Electrochemical Reactor
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Abstract<p>An electrocoagulation process has been used to eliminate the chemical oxygen demand (COD) from wastewaters discharged from the Al-Muthanna petroleum refinery plant. In this process, a circular aluminum bar was used as a sacrificial anode, and hallow cylinder made from stainless steel was used as a cathode in a tubular batch electrochemical Reactor. Impacts of the operating factors like current density (5-25mAcm<sup>-2</sup>), NaCl addition at concentrations (0-2g/l), and pH at values (3-11) on the COD removal efficiency were studied.</p><p>Results revealed that the increase in current density increases the COD removal efficiency, whereas an increase</p> ... Show More
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Publication Date
Thu Apr 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
A greenway for sustainable transportation of the university campus: Diyala University as a case study
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Transportation is one of the aspects that enable us to achieve sustainability on a university campus, by taking environmental, social, and economic requirements. Walking is a green mode that can be essential to promoting sustainable transport. This study aims to evaluate the ability of campus physical development planning at Diyala University in creating sustainable transport on campus by determining the problems that exist. The research problem was identified in the absence of a comprehensive view of the importance of greenway network connectivity in the sustainability of the campus and the most important barriers that prevent it from being achieved and the incentives to be activated. The methodology used in this study was the quantitative

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Publication Date
Thu Sep 01 2022
Journal Name
Natural Product Research
Synthesis, molecular docking and anti-inflammatory evaluation of new trisubstituted pyrazoline derivatives bearing benzenesulfonamide moiety
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Publication Date
Fri May 30 2025
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization of Some New 1,2,4-Triazole derivatives as Antimicrobial and Study of their Molecular docking
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This study outlines the synthesis of substituted 1,2,4-triazole derivatives through the cyclization reaction of thiourea derivatives. The process begins with the reaction of different halides with KSCN to produce isothiocyanate derivatives. then followed by a reaction with isonicotinic acid hydrazide to yield thioureas (1-6), with a yield rate of (72-88%). Then, compounds (1-6) were treated with alkaline medium 4 N (NaOH) to produced 1,2,4-triazole derivatives (7-12) with a yield (51-69%).The structure of the prepared compounds was characterized using FTIR,1HNMR and 13CNMR spectroscopy. Some of the synthesized compounds were tested for antimicrobial activity when, compound 9 showed strong activity against gram positive bacteria (Sta

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Publication Date
Tue Sep 30 2008
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Separation Benzene and Toluene from BTX using Zeolite 13X
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This work deals with the separation of benzene and toluene from a BTX fraction. The separation was carried out using adsorption by molecular sieve zeolite 13X in a fixed bed. The concentration of benzene and toluene in the influent streams was measured using gas chromatography. The effect of flow rate in the range 0.77 – 2.0 cm3/min on the benzene and toluene extraction from BTX fraction was studied. The flow rate increasing decreases the breakthrough and saturation times. The effect of bed height in the range 31.6 – 63.3 cm on benzene and toluene adsorption from BTX fraction was studied. The increase of bed height increasing increases the break point values. The effect of the concentration of benzene in the range 0.0559 – 0.2625g/

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