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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
Thu Dec 31 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Auditing the accounts of research and exploration stage in accordance with the financial reporting standard (6)
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The oil and gas production industry is considered the most important industries in the modern world because of its large relative significance among the group of energy recourses required for the world, where the natural resources represent the oil and natural gas fields, phosphate, gold, coal, forests and others. The most important advantage of the natural resources is its need for huge financial investments for a relatively long period of time from the beginning of the work until the start of extracting natural resources. Also, there are numerous cases where the natural source is not feasible exploited economically and is not discovered until after the passage of a long period of time from the start of work and paying relatively high a

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Publication Date
Mon Dec 18 2017
Journal Name
Al-khwarizmi Engineering Journal
The Effect of Magnetic Field with Nanofluid on Heat Transfer in a Horizontal Pipe
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This work presents an experimental study of heat transfer and flow of distilled water and metal oxide nanofluid Fe3O4-distilled water at concentrations of (φ = 0.3, 0.6, 0.9 %) by volume in a horizontal pipe with constant magnetic field. All the tests are carried out with Reynolds number range (2900-9820) and uniform heat flux (11262-19562 W/m2). The results show that, the nanofluid concentration and magnetic intensity increase, the Nusselt number increases. The maximum enhancement in Nusselt number with magnetic nanofluid is (5.4 %, 26.4 %, 42.7 %) for volume concentration (0.3, 0.6, 0.9 %) respectively. The enhancement is maximized with magnetic intensity (0.1, 0.2, 0.3 tesla) respectively to (43.9, 44

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Publication Date
Sun Sep 01 2024
Journal Name
Egyptian Journal Of Botany
Molecular data unravels three freshwater peridinioids in the Baghdad Island Tourist Lake, with reporting Palatinus apiculatus (Peridiniopsidaceae, Peridiniales) as a new record for the Iraqi algal flora
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Publication Date
Fri Nov 29 2019
Journal Name
Iraqi Journal Of Physics
A comparison study of the Structural and magnetic properties of pure Ni metal and NiZnMn ferrite
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The magnetic properties of a pure Nickel metal and Nickel-Zinc-Manganese ferrites having the chemical formula Ni0.1(Zn0.4Mn0.6)0.9Fe2O4 were studied. The phase formation and crystal structure was studied by using x-ray diffraction which confirmed the formation of pure single spinel cubic phase with space group (Fd3m) in the ferrite. The samples microstructure was studied with scanning electron microstructure and EDX. The magnetic properties of the ferrite and nickel metal were characterized by using a laboratory setup with a magnetic field in the range from 0-500 G. The ferrite showed perfect soft spinel phase behavior while the nickel sample showed higher magnetic loss an

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Publication Date
Mon Jun 25 2018
Journal Name
International Journal Of Pharmaceutical Quality Assurance
Synthesize of New Ibuprofen and Naproxen Sulphonamide Conjugate with Anti-Inflammatory Study and Molecular Docking Study
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Non-steroidal anti-inflammatory drugs (NSAIDs) contain free –COOH which thought to be responsible for the GI irritation associated with all traditional NSAIDs. The esterification of this group is one of an approach to ultimate aim for reduce the gastric irritation; so in this study we synthesized and preliminarily evaluated new ester compounds as new analogues with expected selectivity toward COX-2 enzyme. Synthetic procedures have been successfully developed for the generation of the target compounds (III a and b). The synthetic approach involved multi-steps procedures which include: Synthesis of 4-hydroxy benzene sulphonamide ( I b ), synthesis of Naproxen and Ibuprofen acyl chloride and then reacting them with 4-hydroxy benzene sulphon

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Publication Date
Wed Sep 28 2022
Journal Name
Research Journal Of Pharmacy And Technology
Synthesis, Characterization and Preliminary Antimicrobial Evaluation of New Schiff bases and Aminothiadiazole Derivatives of N- Substituted Phthalimide
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A new series of schiff base and aminothiadiazole derivatives of N- substituted phthalimide (I-VI) were synthesized. In this work, the intermediate 4-(1,3-dioxoisoindolin-2-yl)benzaldehyde compound (I), was formed by reaction of 4-amino benzaldehyde with phthalic anhydride in glacial acetic acid(GAA). A series of Schiff bases (IV-VI) was prepared by the reaction of benzidine with compound (I) in ethanol and presence of GAA as a catalyst to form compound (IV) which react with compound (I) and p-nitro benzyldehyde to give compound (V) and (VI) respectively. A new phthalimide thiosemi-carbazone derivative (ll) was prepared by reaction of compound (l) with thiosemi-carbazide HCl in the presence of equimolar amount of sodium acetate. Fina

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Publication Date
Thu Nov 21 2019
Journal Name
Al-kindy College Medical Journal
Magnetic Resonance Venography Findings In A Group Of Patients With Multiple Sclerosis
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Background: Multiple sclerosis is a chronic heterogeneous demyelinating axonal and inflammatory disease involving the Central Nervous System [CNS] white matter with a possibility of gray matter involvement in which the insulating covers of nerve cells in the brain and spinal cord are damaged. This damage disrupts the ability of parts of the nervous system to communicate, resulting in a wide range of signs and symptoms. Cerebral venous insufficiency theory was raised as a possible etiology for the disease at 2008 by Zamboni an Italian cardiothoracic surgeon. This theory was defeated by Multiple Sclerosis[ MS] researchers and scientists who thought that the disease is an autoimmune rather than vascular.

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Publication Date
Thu Sep 01 2022
Journal Name
Natural Product Research
Synthesis, molecular docking and anti-inflammatory evaluation of new trisubstituted pyrazoline derivatives bearing benzenesulfonamide moiety
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Publication Date
Fri May 30 2025
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization of Some New 1,2,4-Triazole derivatives as Antimicrobial and Study of their Molecular docking
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This study outlines the synthesis of substituted 1,2,4-triazole derivatives through the cyclization reaction of thiourea derivatives. The process begins with the reaction of different halides with KSCN to produce isothiocyanate derivatives. then followed by a reaction with isonicotinic acid hydrazide to yield thioureas (1-6), with a yield rate of (72-88%). Then, compounds (1-6) were treated with alkaline medium 4 N (NaOH) to produced 1,2,4-triazole derivatives (7-12) with a yield (51-69%).The structure of the prepared compounds was characterized using FTIR,1HNMR and 13CNMR spectroscopy. Some of the synthesized compounds were tested for antimicrobial activity when, compound 9 showed strong activity against gram positive bacteria (Sta

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Formulating a strategy for the Northern Oil Company(Case Study)
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                  The research aims to present a proposed strategy for the North Oil Company, and the proposed strategy took into account the surrounding environmental conditions and adopted in its formulation on the basis and scientific steps that are comprehensive and realistic, as it covered the main activities of the company (production and exploration activities, refining and refining activities, export and transport of oil, research and development activity, financial activity, information technology, human resources) and the (David) model has been adopted in the environmental analysis of the factors that have been diagnosed according to a

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