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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Tue Dec 31 2019
Journal Name
Biochemical & Cellular Archives
8-HYDROXY-2-DEOXY GUANOSINE IS A NOVEL NEW BIOCHEMICAL MARKER FOR PATIENTS WITH MULTIPLE SCLEROSIS AND CORRELATION WITH PARAOXANASE-1 AND MDA
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Multiple sclerosis (MS) is a chronic, inflammatory demyelinating disease of central nervous system with complex etiopathogenesis that impacts young adults (Lee et al., 2015), and MS impacts younger and middle aged character and leads to a range of disabilities that can alter their daily routines (Yara et al, 2010). Although, the exact cause of MS is still undetermined, the disease is mediated by adaptive immunity through the infiltration of T cells into the central nervous system (Bjelobaba et al, 2017). MS causes the Focal neurological symptomsand biochemical changes in the molecular level and the variation of neural cells such as loss or alteration of sensation, motor function, visible signs such as blurred vision or transient blindness,

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Publication Date
Fri Sep 15 2023
Journal Name
Al-academy
A new vision inspired by the school of geometric abstraction to enrich the field of Saudi plastic painting
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Art is a language in which the artist expresses himself, his society, and the events he lives in, so new artistic trends emerged, so the artist no longer practices his art as required by any previous artistic rules. And the thoughts wandering inside him, which led him to the abstract method in which the artist tries to employ the elements of the artwork in a plastic construction through which he achieves the relationships of the abstract form through the rhythms of lines, colors, spaces, shapes and textures without these plastic elements having any connection with the visual reality.
The research aims to find a new vision inspired by the school of geometric abstraction to enrich the field of Saudi plastic painting. And to take advan

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Publication Date
Fri Dec 20 2019
Journal Name
Iet Circuits, Devices &amp; Systems
Multi‐bit error control coding with limited correction for high‐performance and energy‐efficient network on chip
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In the presence of deep submicron noise, providing reliable and energy‐efficient network on‐chip operation is becoming a challenging objective. In this study, the authors propose a hybrid automatic repeat request (HARQ)‐based coding scheme that simultaneously reduces the crosstalk induced bus delay and provides multi‐bit error protection while achieving high‐energy savings. This is achieved by calculating two‐dimensional parities and duplicating all the bits, which provide single error correction and six errors detection. The error correction reduces the performance degradation caused by retransmissions, which when combined with voltage swing reduction, due to its high error detection, high‐energy savings are achieved. The res

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Publication Date
Tue Nov 03 2020
Journal Name
Modern Sport
Exercises based on the phosphogenic energy system to develop the ability to perform with precision and accuracy
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Each sport has its own energy requirements that differ from the energy requirements of other sports, and a different method is used in each of them, so the trainer must first rely on the principle of privacy in training first, that is, privacy according to the working energy system, that is, he defines the controlling energy system In that event, and how the muscles use the available energy to perform according to the energy production systems. As we find the serving skill is the first volleyball skill with which the team starts the match in order to be able to gain points directly, through knowledge it turns out that there is a weakness in the skill performance, especially the skill of serving and being The key to victory for volle

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Publication Date
Thu Nov 20 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of incorporating carbon nanotubes on impact, transverse strength, hardness, and roughness to high impact denture base material
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Background: One of the most common complications of dentures is its ability to fracture, so the aim of this study was to reinforce the high impact denture base with carbon nanotubes in different concentrations to improve the mechanical and physical properties of the denture base. Materials and methods: Three concentrations of carbon nanotubes was used 0.5%, 1%, 1.5% in a pilot study to see the best values regarding transverse strength, impact, hardness and roughness test, 1 wt% was the best concentration, so new samples for control group and 1wt% carbon nanotubes and the previous tests were of course repeated. Results: There was a significant increase in impact strength and transverse strength when we add carbon nanotubes in 1wt%, compared

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Anticancer Activity of Chitosan Schiff Base / PVP Gold Nano Composite in Treating Esophageal Cancer Cell Line
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In the present paper, chitosan Schiff base has been synthesized from chitosan’s reaction with the salicyldehyde. The AuNPs was manufacture by extract of onion peels as a reducing agent. The Au NPs that have been prepared were characterized through the UV-vis spectroscopy, XRD analyses and SEM microscopy. The polymer blends of the chitosan Schiff base / PVP has been prepared through using the approach of solution casting. Chitosan Schiff base / PVP Au nano-composites was prepared. Nano composites and polymer blends have been characterized by FTIR which confirm the formation of Schiff base by revealing a new band of absorption at 1651cm-1 as a result of the (C=N) imine group. SEM, DSC and TGA confirms the thermal stability of

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Publication Date
Sat May 20 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Anticancer Activity of Chitosan Schiff Base / PVP Gold Nano Composite in Treating Esophageal Cancer Cell Line
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In the present paper, chitosan Schiff base has been synthesized from chitosan’s reaction with the salicyldehyde. The AuNPs was manufacture by extract of onion peels as a reducing agent. The Au NPs that have been prepared were characterized through the UV-vis spectroscopy, XRD analyses and SEM microscopy. The polymer blends of the chitosan Schiff base / PVP has been prepared through using the approach of solution casting. Chitosan Schiff base / PVP Au nano-composites was prepared. Nano composites and polymer blends have been characterized by FTIR which confirm the formation of Schiff base by revealing a new band of absorption at 1651cm-1 as a result of the (C=N) imine group. SEM, DSC and TGA confirms the thermal stability of the pr

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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Research In Medical And Dental Science
Evaluation of Bond Strength of Acrylic Artificial Teeth with Unreinforced and Nano Silica Reinforced Denture Base Material after Chemical Disinfection
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Soaking dentures with disinfection solutions is an effective way of keeping dentures in a healthy status; however, immersions in these solutions have a negative effect on the bond strength of denture base and denture teeth. The aim of this study was to evaluate the bond strength between denture acrylic teeth and heat-cured Poly (methyl methacrylate) denture base material (with and without nano silica) after disinfection with different chemical disinfectants for a simulated period of six months. One hundred specimens of maxillary central incisors attached to PMMA were divided into two groups; 50 specimens of PMMA without nano silica and 50 specimens of PMMA reinforced with 5 wt% of nano silica. Specimens of each group were immersed in five i

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Publication Date
Sun Jun 30 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis, Spectral and Antibacterial Activity of Mixed Ligand from Lanthanium (III) Complexes of Schiff Base Ligand with Some Amino Acids
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In this work, lanthanium (III) complexes were synthesized using by Schiff base ligand (L) derived from benzaldehyde and o-aminoaniline with five amino acids (AA) from glycine (Gly), L-alanine (Ala), L-valine (Val), L-asparagine (Asp) and DL- phenylalanine (Phe). The Schiff base ligand has been characterized by elemental analysis, (MASS, FTIR, 1HNMR, 13CNMR, UV-VIS) electronic spectra. The structures of the new complexes have been described of analysis of elements, molar conductivity, (UV-Vis electronic, FTIR, mass) spectra also magnetic moment. The molar conductivity values of the complexes indicat this every of complexes are electrolytes and other analytical studies reveal octahedral geometry for La (III) ion. The Schiff base ligand, five

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Publication Date
Tue Jan 29 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Impact of Tax Laws and Decisions in Determining the Tax Base of the Results of the Financial Statements of Companies
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This research aims to measure the discrepancy between the accounting income which is prepared according to generally accepted accounting principles and the tax income that is being prepared according to the rules and tax laws, and find out the most important differences that arise between incomes.The research found the most important to the following conclusions:1.Faces determining the tax base for companies subject to income challenges related to the weakness of the efficiency and the possibility of technical angel tax and its ability to examine the financial statements submitted to the tax administration tax.2.That the tax system in Iraq does not comply with accepted accounting principles generally accepted.The research recommends the

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