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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
Sat Sep 08 2018
Journal Name
Proceedings Of The 2018 International Conference On Computing And Big Data
3D Parallel Coordinates for Multidimensional Data Cube Exploration
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Visual analytics becomes an important approach for discovering patterns in big data. As visualization struggles from high dimensionality of data, issues like concept hierarchy on each dimension add more difficulty and make visualization a prohibitive task. Data cube offers multi-perspective aggregated views of large data sets and has important applications in business and many other areas. It has high dimensionality, concept hierarchy, vast number of cells, and comes with special exploration operations such as roll-up, drill-down, slicing and dicing. All these issues make data cubes very difficult to visually explore. Most existing approaches visualize a data cube in 2D space and require preprocessing steps. In this paper, we propose a visu

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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of Al-nahrain University
Corrosion Inhibition Effects of Some New Synthesized N-Aroyl-N\ -Aryl thiourea Derivatives for Carbon Steel in Sulfuric Acid Media
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This research includes the synthesis of some new N-Aroyl-N \ -Aryl thiourea derivatives namely: N-benzoyl-N \ -(p-aminophenyl) thiourea (STU1), N-benzoyl-N \ -(thiazole) thiourea (STU2), N-acetyl-N ` -(dibenzyl) thiourea (STU3). The series substituted thiourea derivatives were prepared from reaction of acids with thionyl chloride then treating the resulted with potassium thiocyanate to affored the corresponding N-Aroyl isothiocyanates which direct reaction with primary and secondary aryl amines, The purity of the synthesized compounds were checked by measuring the melting point and Thin Layer Chromatography (TLC) and their structure, were identified by spectral methods [FTIR,1H-NMR and 13C-NMR].These compounds were investigated as a

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Publication Date
Mon Apr 03 2023
Journal Name
The Journal Of Physical Chemistry A
Excited-State Aromaticity Reversals in Naphthalene and Anthracene
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Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes anti

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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 Sep 27 2023
Journal Name
Journal Of Optics
Studying the responsivity and detectivity of GO/PSi/n-Si photo detector via drop casting technique
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Publication Date
Wed Sep 27 2023
Journal Name
Journal Of Optics
Studying the responsivity and detectivity of GO/PSi/n-Si photo detector via drop casting technique
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Publication Date
Tue Jun 16 2020
Journal Name
Synthetic Communications
Synthesis, identification and molecular docking studies of N-functionalized piperidine derivatives linked to 1,2,3-triazole ring
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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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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
The Numerical Technique Based on Shifted Jacobi-Gauss-Lobatto Polynomials for Solving Two Dimensional Multi-Space Fractional Bioheat Equations
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This article deals with the approximate algorithm for two dimensional multi-space fractional bioheat equations (M-SFBHE). The application of the collection method will be expanding for presenting a numerical technique for solving M-SFBHE based on “shifted Jacobi-Gauss-Labatto polynomials” (SJ-GL-Ps) in the matrix form. The Caputo formula has been utilized to approximate the fractional derivative and to demonstrate its usefulness and accuracy, the proposed methodology was applied in two examples. The numerical results revealed that the used approach is very effective and gives high accuracy and good convergence.

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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
Numerical and Analytical Solutions of Space-Time Fractional Partial Differential Equations by Using a New Double Integral Transform Method
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  This work discusses the beginning of fractional calculus and how the Sumudu and Elzaki transforms are applied to fractional derivatives. This approach combines a double Sumudu-Elzaki transform strategy to discover analytic solutions to space-time fractional partial differential equations in Mittag-Leffler functions subject to initial and boundary conditions. Where this method gets closer and closer to the correct answer, and the technique's efficacy is demonstrated using numerical examples performed with Matlab R2015a.

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