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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 Feb 21 2022
Journal Name
Applied Sciences
The Behavior of Hybrid Fiber-Reinforced Concrete Elements: A New Stress-Strain Model Using an Evolutionary Approach
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Several stress-strain models were used to predict the strengths of steel fiber reinforced concrete, which are distinctive of the material. However, insufficient research has been done on the influence of hybrid fiber combinations (comprising two or more distinct fibers) on the characteristics of concrete. For this reason, the researchers conducted an experimental program to determine the stress-strain relationship of 30 concrete samples reinforced with two distinct fibers (a hybrid of polyvinyl alcohol and steel fibers), with compressive strengths ranging from 40 to 120 MPa. A total of 80% of the experimental results were used to develop a new empirical stress-strain model, which was accomplished through the application of the parti

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Publication Date
Sun Jan 01 2012
Journal Name
Indian Journal Of Dermatology
Lactic acid as a new therapeutic peeling agent in the treatment of lifa disease (frictional dermal melanosis)
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Publication Date
Wed Jun 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
The effect of the repurchase policy in stock tradingIn financial markets - case study
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The research dealt with the case stock repurchase policy of Emaar Real Estate Company one of listed companies in Dubai Stock exchange. The research has launched from the cognitive dimensions of repurchasing policy which took great concern in the literatures of financial management, and also this policy became as substitute for distributing the monitory profit in the last three decades in the international financial markets, but it did not get any importance in the Arab Markets such as that of the Arab Gulf in addition to the Iraqi Stock Exchange.

The research summarized a set of conclusions, the most important one was the consistence of analysis result with the test of the major two hypotheses (The first

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Publication Date
Mon Aug 01 2022
Journal Name
مجلة الرافدين للعلوم الرياضية
Fartlek exercises and their effect on molecular biology (vascular endothelial growth factor-basic fibroblast growth factor) and some physical variables for players 800m arena and field for youth
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The study aimed to : - To determine whether there are significant differences between Fartlek training and the increase in the molecular biology (VEGF - basal fibroblast growth factor) for arena and field players in an (800m) youth event. - Determine whether there are statistically significant differences between Fartlek training and the increase in molecular biology and some physical variables for the players (800m) in the arena and field for youth. - Determine whether the Fartlek training method is the most appropriate to achieve statistically significant differences in the research variables for the players (800m) in the arena and field for youth. The researchers used the experimental method for its suitability and the nature of the rese

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis , characterization and biological activity study of N-substituted sulfonamido maleimides substituted with different heterocycles
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Eighteen new cyclic imides (maleimides) conncted to benzothiazole moiety through sulfonamide group were synthesized via multistep synthesis.The first step involved preparation of two maleamic acids N-phenylmaleamic acid and N-benzylmaleamic acid via reaction of maleic anhydride with aniline or benzyl amine.Dehydration of the prepared amic acids by treatment with acetic anhydride and anhydrous sodium acetate in the second step afforded N-phenylmaleimide and N- benzyl maleimide which in turn were treated with chlorosulfonic acid in the third step to afford 4-(N-maleimidyl) phenyl sulfonyl chloride and 4-(N-maleimidyl) benzyl sulfonyl chloride respectively.In the Fourth step of this work each one of the two prepared maleimidyl sulfonyl chlorid

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Publication Date
Sat Aug 30 2025
Journal Name
Iraqi Journal Of Science
Synthesis, characterization and Study of the physical properties of some new silicone polymers
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This study involves the synthesis of a new class of silicon polymers, designated as P1-P7, derived from dichlorodimethylsilane (DCDMS) in combination with various organic compounds (Schiff bases prepared from different amines and appropriate aldehydes or ketones) [I-V] through condensation polymerization. The structures of all monomers and polymers were characterization by FTIR and 1HNMR spectroscopy (for some polymers). The results of thermogravimetric analysis (TGA) and differential scanning calorimetry DSC test show stable thermal behaviour. Polymers with a higher concentration of aromatic rings in their repeating structural units exhibited a higher temperature for weight loss, indicating increased thermal stability. Thermal meas

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Publication Date
Sat Aug 30 2025
Journal Name
Iraqi Journal Of Science
Synthesis, characterization and Study of the physical properties of some new silicone polymers
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This study involves the synthesis of a new class of silicon polymers, designated as P1-P7, derived from dichlorodimethylsilane (DCDMS) in combination with various organic compounds (Schiff bases prepared from different amines and appropriate aldehydes or ketones) [I-V] through condensation polymerization. The structures of all monomers and polymers were characterization by FTIR and 1HNMR spectroscopy (for some polymers). The results of thermogravimetric analysis (TGA) and differential scanning calorimetry DSC test show stable thermal behaviour. Polymers with a higher concentration of aromatic rings in their repeating structural units exhibited a higher temperature for weight loss, indicating increased thermal stability. Thermal meas

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Publication Date
Mon Apr 15 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Evaluation of the Wound-Healing Activity and Apoptotic Induction of New Quinazolinone Derivatives
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Background: Chemotherapeutic medication treatment for cancer is typically used in conjunction with other techniques as part of a routine regimen. It is well established that the capacity of different chemotherapeutic drugs to induce apoptosis is correlated with their anticancer efficacy. Quinazolinone-based drugs have demonstrated excellent responses from several cancer cell types. These substances have a lot of potential for use as building blocks in the creation of apoptosis inducers. Objective: To assess the new quinazolinone derivatives (M1 and M2) that were recently synthesized for their potential to halt wound healing and to use the acridine orange/propidium iodide (AO/PI) double stain to assess their capacity to induce apopto

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Publication Date
Mon Sep 30 2024
Journal Name
Iraqi Journal Of Science
Anticancer, Antioxidant and Antimicrobial Evaluation of Cr (III) and Rh(III) Complexes Derived from A New Mannich Base
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The Mannich base ligand was synthesized in an ethanol medium through a condensation reaction of 2-mercaptobenzimidazole and ciprofloxacin at room temperature. Subsequently, several metal complexes of this ligand were prepared. To characterize both the base ligand and the metal complexes, various techniques were employed, including elemental analysis, FT-IR spectroscopy, UV-Vis spectroscopy, molar conductivity measurements, magnetic moment determination, and melting point analysis. The results were shown that the metal complexes formed have the formula [Cr(L)2Cl2] Cl.H2O and [Rh(L)2(H2O)2] Cl3.H2O, where L= mannich base ligand. Based on spectroscopic analytical, coordination with metal ions involves the 'N' donor atom of mannich base

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Publication Date
Sat Jul 15 2023
Journal Name
2023 6th International Conference On Engineering Technology And Its Applications (iiceta)
Methodology for the Design and Programming Methods for a Smart Home
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