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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 Mar 01 2024
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New 2-amino-5-chlorobenzothiazole Derivatives Containing Different Types of Heterocyclic as Antifungal Activity
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Nine new compounds of 2-amino-5-chlorobenzothiazole derivatives were synthesized. These new compounds were formed through the reaction of 2-amino-5-chlorobenzothiazole 1 with ethyl chloroacetate and KOH, which gave an ester derivative 2, followed by refluxing compound 2 with hydrazine hydrate to afford hydrazide derivative 3. The reaction of compound 3 with CS2 and KOH gave 1,3,4-oxadiazole-2-thiol derivative 4, and then the reaction of compound 2 with thiosemicarbazide to produce compound 5  then treated it with 4%NaOH led to ring closure to provide 1,2,4-triazole-3-thiol derivative

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Publication Date
Tue Jan 01 2019
Journal Name
Baghdad Science Journal
Synthesis of new five-membered hetrocyclic compounds from 2-furfuryl mercaptan derivative and evaluation of their biological activity
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Intellectual Capital and Role in Achieving of Management of Customer Experience : A field study of the views of a sample of the leaders of Iraqi banks
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The issue of intellectual capital is a critical issue in the success and excellence of organizations, especially if it is linked to the management of customer experience, and because of the characteristic of the Iraqi environment, which affected all sectors, including the banking sector, it was important to discuss the types of intellectual capital and its relationship to the management of customer experience, especially when managers private banks, the importance of research lies in the linking of its variables to build the strategic capabilities of banks to achieve excellence and sustainability, it aims to diagnose the extent of interest in the types of intellectual capital and management of customer experience in the Iraqi ban

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Publication Date
Fri Sep 30 2022
Journal Name
Modern Sport
A historical study of the Iraqi national team’s participation in the blind men’s goalball in the Asian Championships for the period (2014-2022)
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من الاهمية دراسة التاريخ كونه يمدنا بحلول للمشكلات المعاصرة في ضوء خبرات الماضي، ودراسة سلبيات وايجابيات هذه الحلول، وانطلاقا من مبدأ أن ذوي الإعاقة البصرية طاقة بشرية لابد من استثمارها بما يخدم تقدم وازدهار المجتمع، فمن الأهمية تسليط الضوء على هذه الفئة والإسهام بنقل صورة مشرفة عنها، قد تكون دافعا للآخرين ممن اوقفهم انطفاء شعاع النور والبصيرة عن اكمال حياتهم لشرارة امل تعيد لهم شغفهم في الحياة، وته

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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The Impact of Using the international standard for Training (ISO-10015) to Improve the Quality of the Control Activity – A Survey Study at the Federal Board of Supreme Audit.
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The great  importance of training made it as an investment for the organization, and assert the Quality of performance which support it by prepare the employee to the Current and future Jobs . The Research problem a rounded about How to measure the impact of training based on (ISO 10015) and its effect on the Quality of performance , How to evaluation the results of training to attained the training goals . The Research aims to find out the effects of application of international standard guidelines (ISO 10015) to attained the quality of audit work achieved in the Federal Board of Supreme Audit. The Research sought to achieve a number of objectives cognitive and applied on the basis of four key assumptions, and other su

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Publication Date
Thu Jun 08 2023
Journal Name
Iraqi Journal Of Laser
PDF Lab-On-a-Chip an integrated microfluidic device sensitive low-Cost, and Rapid with a syringe pump for Analysis of Ibuprofen
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Abstract: Microfluidic devices present unique advantages for the development of efficient drug assay and screening. The microfluidic platforms might offer a more rapid and cost-effective alternative. Fluids are confined in devices that have a significant dimension on the micrometer scale. Due to this extreme confinement, the volumes used for drug assays are tiny (milliliters to femtoliters).

 In this research, a microfluidic chip consists of micro-channels carved on substrate materials built by using Acrylic (Polymethyl Methacrylate, PMMA) chip was designed using a Carbon Dioxide (CO2) laser machine. The CO2 parameters have influence on the width, depth, roughness of the chip. In order to have regular

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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Influence of Varying Temperature and Concentration on Magnetohydrodynamics Peristaltic Transport for Jeffrey Fluid with a Nanoparticles Phenomenon through a Rectangular Porous Duct
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A mathematical model constructed to study the combined effects of the concentration and the thermodiffusion on the nanoparticles of a Jeffrey fluid with a magnetic field effect the process of containing waves in a three-dimensional rectangular porous medium canal. Using the HPM to solve the nonlinear and coupled partial differential equations. Numerical results were obtained for temperature distribution, nanoparticles concentration, velocity, pressure rise, pressure gradient, friction force and stream function. Through the graphs, it was found that the velocity of fluid rises with the increase of a mean rate of volume flow and a magnetic parameter, while the velocity goes down with the increasing a Darcy number and lateral walls. Also, t

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Publication Date
Mon Sep 15 2025
Journal Name
Alustath Journal For Human And Social Sciences
Searching for Meaning in a Chaotic World: An Analysis of Tina Howe’s Birth and After Birth
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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Applied Engineering Science
Design and implementation of a smart home automation system based on global system for mobile communications
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Recently, there has been an increasing advancement in the communications technology, and due to the increment in using the cellphone applications in the diverse aspects of life, it became possible to automate home appliances, which is the desired goal from residences worldwide, since that provides lots of comfort by knowing that their appliances are working in their highest effi ciency whenever it is required without their knowledge, and it also allows them to control the devices when they are away from home, including turning them on or off whenever required. The design and implementation of this system is carried out by using the Global System of Mobile communications (GSM) technique to control the home appliances – In this work, an ele

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Publication Date
Mon Apr 27 2020
Journal Name
Journal Of Mechanics Of Continua And Mathematical Sciences
A COMPARISON OF TOPOLOGICAL KRIGING AND AREA TO POINT KRIGING FOR IRREGULAR DISTRICT AREA IN IRAQ
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