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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 Jan 01 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
A Sensitive Electrochemical Sensor for Rapid Determination of Mebeverine Hydrochloride and Metronidazole Benzoate Selective Molecular Imprinted Polymer in the PVC Membrane
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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Fabrication and characterization of n-InSb Heterojunction for optoelectronic device
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The operating characteristics of optoelectronic devices depend critically on the properties physical of the constituent materials, interesting compound has been focused on this research formed from group III and V of the periodic table. Thin film n-InSb heterjuntion were successfully fabricated on p-Si substrates by thermal evaporation technique at different annealing temperature (as prepared, 400,500,600) °C. The effect of annealing temperature on the structural, surface morphology, optical and optoelectronic properties of InSb films were investigated and studied. The crystal structure of the film was characterized by X-ray diffraction and techniques. AFM techniques inspect the surface morphology of InSb films, the study presented the val

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Fabrication and characterization of n- InSb Heterojunction for optoelectronic device
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Publication Date
Sun Aug 13 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Calculating the Resolving Power For Symmetrical Double Pole Piece Magnetic Lenses By Using A Preassigned Analytical Functions
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 In this theoretical paper  and depending on the optimization synthesis method for electron magnetic lenses a theoretical  computational investigation was carried out to calculate the Resolving Power for the symmetrical double pole piece magnetic lenses,  under the absence of magnetic saturation, operated by the mode of telescopic operation by using symmetrical magnetic field for some analytical functions well-known in electron optics such as Glaser’s Bell-shaped model,  Grivet-Lenz model, Gaussian field model  and Hyperbolic tangent field model.       This work can be extended further by using the same or other models for asymmetrical or symmetrical axial magnetic field

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Publication Date
Fri Sep 15 2023
Journal Name
Al-academy
The effectiveness of change and transformation of formal displacement in the internal space (historical passenger stations as a model)
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Intellectual and material displacement is one of the design strategies through many mechanisms and means, and depends on the idea of changing the shape within the internal spaces at times and has concepts related to the transformation at other times. And represented by the boxes for travelers, the research problem emerged through the following question: (What is the effectiveness of displacement in the formal structures in the interior design of historical sites), and the aim of the study is to reveal the reality of the use of historical internal spaces and to determine the formal displacement that occurs as a result of change and transformation, and it included two topics, the first topic Transformation and the effectiveness of formal d

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Publication Date
Wed May 17 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Projective Properties for Symmetrical Magnetic Lens by Using Exponential Model
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A computational investigation is carried out in the field of charged particle optics with the aid of the numerical analysis methods. The work is concerned with the design of symmetrical double pole piece magnetic lens.  The axial magnetic flux density distribution is determined by using exponential model, from which the paraxial-ray equation is solved to obtain the trajectory of particles that satisfy the suggested exponential model.  From the knowledge of the first and second derivatives of axial potential distribution, the optical properties such as the focal length and aberration coefficients (radial distortion coefficient and spiral distortion coefficient) are determined.  Finally, the pole piece profiles capable of pr

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Publication Date
Wed Apr 19 2017
Journal Name
Iraqi Dental Journal
Matching the Iris Color of Ocular Prosthesis Using an Eye Contact Lens: New Technique
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Publication Date
Fri Jul 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of Benzene on Some haeMatological Parameters of Oil Station Workers
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  Benzene is a hydrocarbon chemical consisting of six atoms arranged in a ring structure. At normal ambient temperatures; it is a liquid, which evaporates rapidly at room temperature and is highly flammable. It has a characteristic of aromatic odor and is slightly soluble in water (1.5 g/liter at 20ºC) but miscible with most other organic solvents [1].           Long-term inhalation of benzene causes blood disorders. It specifically affects bone marrow [2]. And it may cause anemia, excessive bleeding, damage to the immune system and DNA [3, 4]. Increased incidence of leukemia (cancer of the tissues that form white blood cells) has been observed in people occupationally exposed to

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Publication Date
Thu Dec 15 2022
Journal Name
Journal Of Inorganic And Organometallic Polymers And Materials
Ultrasound-Assisted and One-Pot Synthesis of New Fe3O4/Mo-MOF Magnetic Nano Polymer as a Strong Antimicrobial Agent and Efficient Nanocatalyst in the Multicomponent Synthesis of Novel Pyrano[2,3-d]pyrimidines Derivatives
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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
On Generalized Continuous Fuzzy Proper Function from a Fuzzy Topological Space to another Fuzzy Topological Space
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The purpose of this paper is to introduce and study the concepts of fuzzy generalized open sets, fuzzy generalized closed sets, generalized continuous fuzzy proper functions and prove results about these concepts.

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