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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 Jan 01 2019
Journal Name
Indian Journal Of Public Health Research &amp; Development
Effect of Sponge Cylinder Exercises on The Rubber of Working Muscles to Perform Human Wheel Skill in Technical Gymnastics
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Publication Date
Sat Jan 01 2022
Journal Name
Materials Today: Proceedings
Energy management and storage systems on electric vehicles: A comprehensive review
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Publication Date
Fri Sep 01 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Characterization and Studying the Enzyme Activity of New Benzothiazole Schiff Base Ligand (HL) and Its Complexes with Some of Metal Ions
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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
On Faintly θ- Semi-Continuous and Faintly δ-Semi-Continuous Functions
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      Faintly continuous (FC) functions, entitled faintly S-continuous and faintly δS-continuous functions have been introduced and investigated via a -open and -open sets. Several characterizations and properties of faintly S-continuous and faintly -Continuous functions were obtained. In addition, relationships between faintly s- Continuous and faintly S-continuous function and other forms of FC function were investigated. Also, it is shown that every faintly  S-continuous is weakly S-continuous. The Convers is shown to be satisfied only if the co-domain of the function is almost regular.

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Publication Date
Fri Oct 01 2010
Journal Name
Iraqi Journal Of Physics
Effect of Hg on superconducting and microstructure properties of l2-xHgxSr2Ca2Cu3O10+δ systems
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Bulk polycrystalline samples have been prepared by the two-step solid state reaction process. It has been observed that as grown Tl2-xHgxSr2Ca2Cu3O10+δ (with x = 0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.8, 1) corresponds to the 2223 phase. It has been found that Tc varies with Hg content .The optimum Tc is about 120K for the composition Tl1.6Hg0.4Sr2Ca2Cu3O10+δ.The microstructure for Tl1.6Hg0.4Sr2Ca2Cu3O10+δ observed to be most dense and this phase exhibits the highest stability.

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Publication Date
Fri Apr 01 2022
Journal Name
Digest Journal Of Nanomaterials And Biostructures
The structural properties of Y1-XLaXBa4Cu7O15+ δ superconductor compound
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The eff ect of partial substitution for lanthanum (La) on the structural properties of the compound Y1-xLaxBa4Cu7O15+δ were studied. The variation of (x) are x=0.1, 0.2 and 0.3, which was synthesized by solid state reaction method. The mixed powder was pressed with pressure (7 ton / cm2) as a disc (1.5 cm) diameter and a thickness of (0.25 to 0.3 cm). The samples were sintering by 120 °C / hour with a changing rate from room temperature to 850 ° C through 72 hours. XRD analysis using to calculate crystal size, strain and degree of crystallinity. It was found all samples have orthorhombic structure and change of structure with increasing lanthanum concentration. It was shown that the change lanthanum concentrations of all our samp

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Publication Date
Fri Dec 01 2023
Journal Name
Russian Journal Of Bioorganic Chemistry
A Brief Review on Schiff Base, Synthesis, and Their Antimicrobial Activities
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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Speech Acts Through Ages - A Comprative Study between Traditional and Modren Approches
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This study has been developed axes of the search, including: Search (deliberative) language and idiomatically, and Description Language (b social phenomenon), and the definition of the theory of (acts of speech), and discussed the problem of the conflict between tradition and innovation, as defined objectively have a target aimed at reviving the deliberative thought when Arab scholars , and the balance between the actual done Arab and Western rhetoric, but Meet in intellectual necessity, a sober reading that preserve the Arab language prestige, and its position in the light of the growing tongue Sciences, as long as we have inherited minds unique, and heritage huge able to consolidate the Arab theory lingual in linguistics.

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Publication Date
Sat Feb 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Analaysis of the lmpacyt fiscal policy in Iraq on stabilization and economic growth for the period (2003-2010)
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        The vision and philosophy of the economic system in Iraq after 2003 were not clear-cut because of overlapping internal factors was the novelty of the political system and the lack of political and economic decision makers to understanding and conviction full need shaping a new administration for the Iraqi economy is able to succeed economic development programs, and external factors was determinedly organizations international application of shock reforming style and contrary to the social reality and the security which reflected negatively on the work and consistency Lisseeash financial balance between stability and growth and raise the level of consumer spending and the importance of r

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Publication Date
Sat Feb 01 2014
Journal Name
Journal Of Economics And Administrative Sciences –jeas
Analaysis of the lmpacyt fiscal policy in Iraq on stabilization and economic growth for the period (2003-2010)
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The vision and philosophy of the economic system in Iraq after 2003 were not clear-cut because of overlapping internal factors was the novelty of the political system and the lack of political and economic decision makers to understanding and conviction full need shaping a new administration for the Iraqi economy is able to succeed economic development programs, and external factors was determinedly organizations international application of shock reforming style and contrary to the social reality and the security which reflected negatively on the work and consistency Lisseeash financial balance between stability and growth and raise the level of consumer spending and the importance of research lies in the ability of fiscal policy to achie

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