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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
Wed Aug 18 2010
Journal Name
Journal Of Kerbala University
Synthesis of New Type of Sugar Ligands Starting from D-Glucose And Screening Their Biological Activity
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Publication Date
Sun Sep 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization and Evaluation of Antimicrobial Activity of Few New Heterocyclic Compounds Derived from Nicotinic Acid
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New schiff bases series (VIII) a-e and 1,3-thiazolidin-4-one derivatives (IX) a-e containing the 1,2,4-triazole and 1,3,4-thiazazole rings were synthesized and screening their biological activities. These compounds were identified via Fourier transform infrared (FT-IR) spectra, some via Proton nuclear magnetic resonance (1H-NMR) and mass spectra. The biological results indicated that all of these compounds did not reveal antibacterial effectiveness against (Escherichia coli and Klebsiella species) (G-). Some of these compounds showed moderate antibacterial activity against (Staphylococcus aureus, and Staphylococcus epidermidis) (G+), and all compounds exhibited moderate activity against Candida albicans.

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Publication Date
Fri Jan 01 2021
Journal Name
Biochem. Cell. Arch.
SYNTHESIS AND CHARACTERIZATION OF SOME NEW METALS COMPLEXES OF 2-(3-ACETYLTHIOUREIDO)-3-PHENYLPROPANOIC ACID (APA)
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ABSTRACT : A new ligand [ 2- (3-acetylthioureido)-3-phenylpropanoic acid (APA) is synthesized by reaction of acetyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(APA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper complex is has square planer geometry.

Publication Date
Wed Nov 08 2023
Journal Name
Aip Conf. Proc.
Correlation of Mercury With Some Biochemical Parameters in Serum of Mothers and Their New Born Children
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Publication Date
Sun Nov 13 2022
Journal Name
Journal Of Kufa For Chemical Sciences
Preparation, characterisation and biological activity of some metal complexes derived from new dithiocarbamate of heterocyclic ligand
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In this study, synthesised new ligand: potassium 2,2'-(quinoxaline-2,3- diyl)bis(1-phenylhydrazinecarbodithioate) (L). The ligand synthesised by reacting N1,N2-dip-tolyloxalamide as the starting material with CS2 and KOH to add the CS2 group and then with phenylendiammine to achieve (L). The ligand used in the synthesis of complexes with (CoII, NiII and CdII). The new ligand and its complexes characterised by FT-IR, UV-Vis, 1H, 13C-NMR, Mass spectroscopy, and elemental analysis, in addition to the above techniques were using magnetic moment, atomic absorption, chloride content, and melting point to describe the metal complexes.

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Publication Date
Sun Dec 20 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Proposition Framework to Application Kaizen Cost Technique of to realization Target Pricing: Practical Study in the Al-Muthanna Cement Company
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The study the problem emerged in the inability of local companies to enter the field of active competition with other companies operating in the same economic sector due to the high cost of their products, hence, the companies that want to apply this technique can effectively compete in order to achieve those objectives.

  So this study focused on the goal of reducing the cost of products by reducing the cost product to a minimum , as the study was based in its hypothesis on the ability of companies to application this technique which in turn leads to increased profits under conditions of normal working and the power available and their potential in improving the quality of its products, as well as the need for full coordina

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Publication Date
Wed Jan 13 2021
Journal Name
Palarch's Journal Of Archaeology Of Egypt / Egyptology
A WEIGHTED MEASUREMENT TO DIAGNOSED REASONS OF THE LOW SUCCESS RATIOS IN MATHEMATIC SUBJECT FOR THE THIRD INTERMEDIATE SCHOOLS AMONG A SAMPLE IN IRAQ
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Objective: To suggest a weighted measure to diagnose the reasons for the low student success ratios in mathematics concerning the third grade of intermediate schools in light of components educational system represented by: [Students, Teachers, Curriculum, and Environmental reasons (others reasons)] assuming differentiated and interrelated components, Also the effectiveness forming of these components according to the gender variable. Methods: Data collection tools were prepared by constructing two questionnaires for each of (Students and Teachers), which included a number of items that involved some domains for studied components of educational system, which demonstrated a high level of validity and reliability in the pilot study, in addi

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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
(The Segmentation of Industrial Market and its Effect in Targeting Market : An descriptive analytical study for a sample of industrial companies in Iraq)
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 This study deals with segmenting the industrial market as an independent variable and targeting the industrial market as a dependent variable. Since the industrial sector represents one of the most important fundamental pillars to build the economies of countries and their development , the Iraqi industrial sector was chosen as a population for the study . Based on measuring the study variables , identifying them and testing the correlation and effect on each other , the study reached a group of findings:

1- Increasing the level of availability of study variables inside the companies “The study sample”.

2- There is a correlation between the independent v

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Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
A Role of Therapy that Targets Immune Checkpoint Proteins for the Treatment of Melanoma Brain Metastasis, Liver, Breast, Pancreatic Cancer and Pancreatic Adenocarcinoma
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Checkpoint inhibitors are a type of immune therapy used to treat different types of cancers. These drugs block different checkpoint proteins, for example, CTLA-4, PD-1, and PD-L1 inhibitors.

They block proteins that stop the immune system from attacking the cancer cells.  Checkpoints are also described as a type of monoclonal antibody that antagonizes binding between B7 to CTLA-4 and PD-L1 to PD-1.

 Immune checkpoint inhibitors are used to treat BARCA mutated triple-negative breast cancer (TNBCS) in patients who do not respond to chemotherapy, and also in the treatment of highly mutated and solid tumors such as brain tumors, liver, and pancreatic cancers.

Immune checkpoint inhibitors exhibit an effect on solid tumo

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Publication Date
Sun Oct 20 2024
Journal Name
Engineering Reports
A Theoretical and Experimental Investigation of the Effects of Inverted Wings Modifications on the Stability and Aerodynamic Performance of a Sedan Car at Cornering
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ABSTRACT<p>This research examines the impact of cornering on the aerodynamic forces and stability of a Nissan Versa (Almera) passenger sedan car by introducing novel modifications. These modifications included single inverted wings with end plates as a front spoiler, double‐element inverted wings with end plates as a rear spoiler, and incorporating the ground as a diffuser under the car trunk. The goal is to enhance the performance and stability of conventional passenger cars. To ensure the accuracy of the numerical data, the study utilized multiple methodologies to model the turbulence model, ultimately selecting the most suitable option. This involved comparing numerical data with wind tunnel experimental d</p> ... Show More
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