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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
Tue Jun 01 2021
Journal Name
Political Sciences Journal
The Globalization and the Recruit for Achievement of Marketing Liberalization and the Humanity Ignorant (The Impacts of COVID-19 Pandemic Typical)
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   The emerge of capitalism beside appearing modern and contemporary political systems which had become hold out it is semi-domination on more vital space of human community life, it is through some vital apparatus, which the free market apparatus had make important one which depend on achieve the privileges of the capitalism elite whom standing on it, especially the finance elite. Thus the achievement of the profit had become the main podcasted of those elite which whom the really advancer of the Globalization system, this is which incarnated by the appears and extend of the (COVID-19) fatality pandemic in the end of last year, whereas reveals widespread of it in more than one states in the world, especially the developed coun

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Publication Date
Fri Sep 30 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Applied Spatial Data Analysis Technique on Petrophysical Properties of MA Unit of Mishrif Formation / Noor Field
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Noor oil field is one of smallest fields in Missan province. Twelve well penetrates the Mishrif Formation in Noor field and eight of them were selected for this study. Mishrif formation is one of the most important reservoirs in Noor field and it consists of one anticline dome and bounded by the Khasib formation at the top and the Rumaila formation at the bottom. The reservoir was divided into eight units separated by isolated units according to partition taken by a rounding fields.

In this paper histograms frequency distribution of the porosity, permeability, and water saturation were plotted for MA unit of Mishrif formation in Noor field, and then transformed to the normal distribution by applying the Box-Cox transformation alg

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Publication Date
Fri Jan 01 2021
Journal Name
E3s Web Of Conferences 318, 03006 (2021)
Effect of External Post-Tensioning Strengthening Technique on Flexural Capacity of Simple Supported Composite Castellated Beam
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This research is carried out to study the effect of the external post-tensioning technique on the flexural capacity of simply supported composite castellated beam experimentally. In this research, seven composite castellated beams having the same dimensions and material properties were cast and tested up to failure by applied two concentrated loads at 700 mm from each end. Two external strands of 12.7 mm diameter were fixed at each side of the web of strengthening beams and located at depth 180 mm from top fiber of the section (dps) at each end of the beam. The strands have been tensioned by using a hydraulic jack with a constant stress of 100 MPa. This research aims to study the effect of the strengthening by different shapes of st

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Publication Date
Tue Oct 25 2022
Journal Name
Aip Conference Proceedings
The structural properties of mawsoniteCu6Fe2 S8Sn[CFTS] thin films effected by violet laser irradiation deposited via semi-computerized spray pyrolysis technique
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Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
The optical properties of mawsonite Cu6Fe2SNS8 [CFTS] thin films effected by red laser irradiation deposited via semi-computerized spray pyrolysis technique
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Publication Date
Wed Jun 24 2020
Journal Name
Systematic Reviews In Pharmacy
Studies on the Photostability of Polystyrene Films with New Metals Complex of 1, 2, 4-triazole-3-thione Derivate
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The new complexes including Cu(II), Co(II), Ni(II), Pt(IV), and Pd(II) metals with 4,4'-(((1E,1'E)-1,4-phenylenebis(methaneylylidene))bis(azaneylylidene))bis(5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thione) have been synthesized of utilizing us polystyrene (PS) photostability. The supplement (0,5 w / v%) was for the production of polystyrene ( PS) in the form of tetrahydrofuran (THF). Polystyrene films were exposing irradiation (250 – 380 nm) absorption light intensity of 6.02 x 10-9 ein dm-3 s-1 at room temperature, through the changes that occur to each of viscosity average molecular weight (Mv), main chain scission (S), degree of polymerization (DPn), weight loss %, hydroxyl index (lOH), carbonyl index (ICo) determined the photo stabiliz

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Scopus
Publication Date
Tue Feb 04 2025
Journal Name
Basra Studies Journal
Impact of Digital Sociology on Land Usage in New Cities
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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Solar ray tracing programs to find new types of solar
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Anew Solar concentrator have been designed in this paper, this concentrators Were based on the total internal reflection in a prism, the prism angles has been calculated by depending on the solar incident ray angle in baghdad for a year. The optical design consist ofa triangular presume, Where the solar cells on one side of the prism Wh?le the prism head towered the south. The results show that there is an increasing in the solar ray concentrators and the cell area is reduced.

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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
Synthesis of Some New 1,2,4-Triazoles Derived from 2-Mercaptobenzimidazole
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New 1,2,4-triazole derivatives of 2-mercaptobenzimidazole (MB) are reported. Ethyl (benzimidazole-2-yl thio) acetate (1) has been prepared by condensing 2-mercaptobenzimidazole with ethylchloroacetate. The ester (1) on reacting with hydrazine hydrate gave the corresponding acetohydrazide(2)which was reacted separately with phenylisocyanate and phenylisothiocyanate, followed by ring closure in an alkaline medium giving 3-[(benzimidazole-2-yl thio) methyl]-4-phenyl-1,2,4-triazole-5-ol and 3-[(benzimidazole-2-yl thio) methyl]-4-phenyl-1,2,4-triazole-5-thiol respectively (6,7). Reaction of acetohydrazide (2) with CS2 and ethanol/KOH, gave dithiocarbazate salt (8). Cyclization of (8) with hydrazine hydrate gave 3-[(benzimi

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Publication Date
Thu Apr 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Design of New V Shaped Thermotropic Liquid Crystals containing Heterocyclic
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    The characterization and design of this study of new liquid crystals with a V shape compounds containing thiazolidine-2,4-dione and 1,3-phenylene as a core unite with mesophase properties were reported. Preparation  and characterization of chloroacetic acid, water, and thiourea to produce thiazolidine-2,4-dione [I] in the presence of strong hydrochloric acid. The 4-hydreoxybenzaldehyde and n-alkyl bromide were reacted with potassium hydroxide to create the n-alkoxy benzaldehyde., then the compound [I] reacted with [II]n in presence of piperidine to produce compounds [III]n. Also, converted resorcinol to a corresponding  compound [IV] by refluxing pyridine and DMF with two moles of chlora

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