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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
Mon Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis and Preliminary Antimicrobial Evaluation of New Derivatives of Cephalexin
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There is a continuous and massive need for newer cephalosporins that should have resistance against β-lactamases and can be used orally. An approach of using cephalexin, as a well-studied and potent antibacterial compound is considered to prepare new designed derivatives.  These derivatives include the incorporation of amino acid moiety linked through an amide bond with the α-amino group of cephalexin. Certain aliphatic amino acids were used, such as glycine, alanine, valine and proline. The chemical structures of these derivatives were confirmed by IR spectroscopy and elemental analyses. All the synthesized compounds were subjected for preliminary evaluation of antimicrobial activity using well diffusion method, against certa

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Publication Date
Sun Dec 30 2018
Journal Name
Baghdad Science Journal
Synthesis and study of biological activity of some new Imidazole derivatives
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In this work ester derivatives were synthesized by the reaction of imidazole derivatives (C1) with ethylchloroacetate in ethanol and NaOH to give the corresponding (C2) .While compound (C3) acetohydrazide was synthesized by the reaction of ester derivatives (C2) with hydrazine hydrat in ethanol. Compound (C3) from the reaction with different aromatic aldehydes in absolute ethanol gave the Schiff′s bases (C4,C5). The product compounds were characterized by FT-IR, U.V and 1HNMR spectra and the biological activities were studied as antibacterial.

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Publication Date
Tue Jan 06 2004
Journal Name
Iraqi Journal Of Science
Cluster and factor analyses R and Q mode technique of geochemical and petrological data of the Shalair Metamorphic Rock Group, Shalair Valley area, Northeastern Iraq
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Publication Date
Fri Sep 09 2022
Journal Name
Journal Of Ovonic Research
The effects of CuO doping on structural, electrical and optical properties of CdO thin films deposited by pulsed laser deposition technique
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Thin films of (CdO)x (CuO)1-x (where x = 0.0, 0.2, 0.3, 0.4 and 0.5) were prepared by the pulsed laser deposition. The CuO addition caused an increase in diffraction peaks intensity at (111) and a decrease in diffraction peaks intensity at (200). As CuO content increases, the band gap increases to a maximum of 3.51 eV, maximum resistivity of 8.251x 104 Ω.cm with mobility of 199.5 cm2 / V.s, when x= 0.5. The results show that the conductivity is ntype when x value was changed in the range (0 to 0.4) but further addition of CuO converted the samples to p-type.

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Publication Date
Wed Jan 01 2020
Journal Name
Materials Chemistry And Physics
Natural dye extracted from Areca catechu fruits as a new sensitiser for dye-sensitised solar cell fabrication: Optimisation using D-Optimal design
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Publication Date
Mon Jan 01 2018
Journal Name
Surface And Coatings Technology
Effect of new zirconia surface coatings on the surface properties and bonding strength of veneering zirconia substrate
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Publication Date
Sun Nov 01 2020
Journal Name
J Dermatol Venereol
Clinical and histopathological evaluation of pigmented morphea with new insight in relation to etiopathogenesis of the disease
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KE Sharquie, AA Noaimi, E Abdulqader, WK Al-Janabi, J Dermatol Venereol, 2020 - Cited by 6

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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Synthesis, Characterization and Evaluation of the Biological Activity of Some New Thiazolidine Derivatives Derived from Schiff bases
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In this research, new compounds were synthesized via the reaction of dichloroacetic acid with two moles of piperidine. The novel acid 1 was converted to its ester 2. Acid hydrizide 3 was prepared by the reaction of hydrazine hydrate with new ester 2, which was later used to prepare derivatives of Schiff bases 4-13. In the last step, Schiff bases and thioglycolic acid were reacted to give thiazolidine derivatives 14-23. All these compounds were diagnosed using melting points, FTIR, 1HNMR and mass spectroscopy. Scheme 1 shows all the synthesized compounds' reaction steps and structures. Keywords: Thiazolidine; Schiff bases; biological activity; piperidine; dichloroacetic acid.

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Publication Date
Mon Jun 30 2025
Journal Name
Iraqi Journal Of Science
New Weighted Synthetic Oversampling Method for Improving Credit Card Fraud Detection
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The use of credit cards for online purchases has significantly increased in recent years, but it has also led to an increase in fraudulent activities that cost businesses and consumers billions of dollars annually. Detecting fraudulent transactions is crucial for protecting customers and maintaining the financial system's integrity. However, the number of fraudulent transactions is less than legitimate transactions, which can result in a data imbalance that affects classification performance and bias in the model evaluation results. This paper focuses on processing imbalanced data by proposing a new weighted oversampling method, wADASMO, to generate minor-class data (i.e., fraudulent transactions). The proposed method is based on th

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Publication Date
Wed Nov 27 2024
Journal Name
Frontiers In Education
The impact of using artificial intelligence techniques in improving the quality of educational services/case study at the University of Baghdad
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The utilization of artificial intelligence techniques has garnered significant interest in recent research due to their pivotal role in enhancing the quality of educational offerings. This study investigated the impact of employing artificial intelligence techniques on improving the quality of educational services, as perceived by students enrolled in the College of Pharmacy at the University of Baghdad. The study sample comprised 379 male and female students. A descriptive-analytical approach was used, with a questionnaire as the primary tool for data collection. The findings indicated that the application of artificial intelligence methods was highly effective, and the educational services provided to students were of exceptional quality.

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