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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
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis of New N-Substituted Phenoxazine Derivatives
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This work comprises the synthesis of new phenoxazine derivatives containing N-substituted phenoxazine starting from phenoxazine (1). Synthesis of ethyl acetate phenoxazine (2) through the reaction of phenoxazine with ethylchloroacetate, which reacted with hydrazine hydrate to give 10-aceto hydrazide phenoxazine (3), then reacted with formic acid to give 10-[N-formyl acetohydrazide] phenoxazine (4). Reaction of compound (4) with phosphorous pentaoxide or phosphorus pentasulphide to gave 10-[N-methylene-1,3,4-oxadiazole] phenoxazine (5) and 10-[N-methylene-1,3,4-thiadiazole] phenoxazine (6).

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Publication Date
Mon Nov 01 2010
Journal Name
Iraqi Journal Of Physics
New Technique for Treatment of the dust accumulation from PV solar panels surface
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One of the most important problems facing the world today is the energy problem. The solution was in finding renewable energy sources such as solar energy. The solar energy applications in Iraq is facing many problems . One of the most important problems is the accumulation of dust on the solar panels surface which causes decreasing its performance sharply. In the present work, a new technique was presented by using two-axis solar tracking system to reduce the accumulated dust on the solar panel surface and compared it with the fixed solar panels which installed at tilt angles 30° and 45°. The results indicated that the maximum losses of the output power due to accumulation of dust on the fixed solar panels is about 31.4% and 23.1% res

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Publication Date
Sun Jan 16 2022
Journal Name
Iraqi Journal Of Science
A New Chromogenic Reagent for Determination of Copper (II) in Water Samples Using Flow injection-Technique.
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A new flow injection spectrophotometric method is described for the determination of copper ion Cu(II) in water samples (tap water and river water).The proposed method based on the formation of red complex [Cu(L)2(NO3)2] which has a maximum absorption at λmax=490 nm. Linear range for Cu (II) was from 5-70μg/mL with detection limit 2.55μg/mL. The effect of physical and chemical parameters were evaluated .The proposed method was applied successfully for determination of copper (II) in the tap and river water. [Cu(L)2(NO3)2] complex was prepared in a (2:1) mole ratio as ( reagent: copper (II)).The analytical reagent formed by reaction of thymol with 4-aminoantipyrine at room temperature. The metal complex was characterized by IR, UV-Visi

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Publication Date
Sun May 17 2020
Journal Name
Iraqi Journal Of Science
New Types of Totally Continuous Mappings in Topological Space
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The goal of the research is to introduce new types of maps called semi totally Bc-continuous map and totally Bc-continuous map furthermore, study its properties. Additionally, we study the relationship of these functions and other known mappings are discussed.

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Publication Date
Mon Jan 15 2018
Journal Name
Scientific Reports
Tuning charge carrier transport and optical birefringence in liquid-crystalline thin films: A new design space for organic light-emitting diodes
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Abstract<p>Liquid-crystalline organic semiconductors exhibit unique properties that make them highly interesting for organic optoelectronic applications. Their optical and electrical anisotropies and the possibility to control the alignment of the liquid-crystalline semiconductor allow not only to optimize charge carrier transport, but to tune the optical property of organic thin-film devices as well. In this study, the molecular orientation in a liquid-crystalline semiconductor film is tuned by a novel blading process as well as by different annealing protocols. The altered alignment is verified by cross-polarized optical microscopy and spectroscopic ellipsometry. It is shown that a change in alignment of the </p> ... Show More
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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
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This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b

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Publication Date
Sun Jul 30 2023
Journal Name
Iraqi Journal Of Science
Effect of Barium Sulfate Nanoparticles with Organic Alcohol on the Ionizing Radiation Shielding
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     In this study, the gamma ray shielding properties of  shields prepared from polyvinyl alcohol as a base material reinforced with barium sulfate nanoparticles at different reinforcement ratios (5,15,25,35,45 %) and thickness  1 cm  were studied. To determine the acceptability of these shields for use in gamma ray protection, some parameters including linear attenuation coefficient (μ), mean free path (λ), and half value layer (HVL) were determined using133Ba, 22Na, 137Cs, and 60Co radioactive sources  that produced gamma rays with energies of (356, 662, 1173, 1275 and 1332 KeV).  The (NaI (Tl)) gamma system was employed for this purpose. The fabricated shields' effective atomic

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Publication Date
Sun Mar 02 2008
Journal Name
Baghdad Science Journal
Determination Of Micro Amount Of Spironolactone In Some Of Pharmaceutical Preparate By Using a Molecular Luminescence Technique.
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The present study include a new developed method of analysis for determination of drug Spironolaction (SP) in some Pharmaceuticals by Spectrofluorometric method. Spironolaction was determined under optimal experimental condition that follows :- The excitation spectrum was (l=351 nm), the emmetion spectrum was (l=518 nm), pH=1, the suitable temperature for reaction 60oC and the optimal time less than (3) minute. The analysis and rang statistical data was:-Linear dynamic rang (1-10) ?g.ml-1, the detection limit (D.L = 0.023 ?g.ml-1), Molar absorptivity (? = 29875 liter mole-1 cm-1), Relative standard deviation (%RSD = 0.78), (%Erel = 3.3) and recovery (Rec = 96.6) percentage. Determination of Spironolactone was accomplished by two methods

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
New Common Fixed Points for Total Asymptotically Nonexpansive Mapping in CAT(0) Space
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      Strong and ∆-convergence for a two-step iteration process utilizing asymptotically nonexpansive and total asymptotically nonexpansive noneslf mappings in the CAT(0) spaces have been studied. As well, several strong convergence theorems under semi-compact and condition (M) have been proved. Our results improve and extend numerous familiar results from the existing literature.

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Publication Date
Mon May 01 2017
Journal Name
Energy Procedia
A Coupled Model of the Linear Joule Engine with Embedded Tubular Permanent Magnet Linear Alternator
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