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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
Sun Jun 05 2022
Journal Name
Egyptian Journal Of Chemistry
Synthesis, Characterization, and Biological Activity of New Metal Ions Complexes with Schiff Base Derived from 2-Acetylthiophene and Isatin-3-Hydrazone
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This study describes the preparation of a new bidentate Schiff base derived from the condensation of Isatin-3-hydrazone with 2-acetylthiophene and the preparation of new series of complexes with a good yield. The prepared ligand was characterized by IR, UV-Vis, C.H.N.S elemental analysis, 1H and 13C NMR, LC-Mass spectroscopy, and physical measurements. Its complexes were analyzed by C.H.N.S elemental analyses, UV-Vis., FTIR, NMR, LC-Mass Spectra, atomic absorption spectroscopy, magnetic susceptibility, and conductivity measurements The results from spectroscopy and measurement studies showed that the ligand coordinated to the metal ion as a bidentate ligand via oxygen and nitrogen, forming an octahedral geometry around it. In vitro antimicr

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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
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
Mon Sep 25 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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    A new heterocyclic Schiff bases ligand (HL) derived from condensation of 2-Amino-4-methylbenzothiazole with 4-Diethylaminosalicylaldehyde have been synthesized and characterized by (FTIR & UV.Vis) spectroscopies, (1H & 13C)NMR spectra, mass spectrum, elemental microanalysis (C,H,N,S). Metal complexes with Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) ions have been also synthesized and characterized by (FTIR & UV.Vis) spectroscopies, flame atomic absorption, molar conductivity measurements and magnetic susceptibility. These studies indicate that the mole ratio (L:M) is (2:1) for Co(II) complex and (1:1) for other complexes. The spectral results indicate that the ligand coordinates with met

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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
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
Wed Apr 02 2014
Journal Name
Journal Of Theoretical And Applied Information Technology
TUMOR BRAIN DETECTION THROUGH MR IMAGES: A REVIEW OF LITERATURE
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Today’s modern medical imaging research faces the challenge of detecting brain tumor through Magnetic Resonance Images (MRI). Normally, to produce images of soft tissue of human body, MRI images are used by experts. It is used for analysis of human organs to replace surgery. For brain tumor detection, image segmentation is required. For this purpose, the brain is partitioned into two distinct regions. This is considered to be one of the most important but difficult part of the process of detecting brain tumor. Hence, it is highly necessary that segmentation of the MRI images must be done accurately before asking the computer to do the exact diagnosis. Earlier, a variety of algorithms were developed for segmentation of MRI images by usin

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Publication Date
Fri Nov 03 2023
Journal Name
Journal Of Applied Sciences And Nanotechnology
Versatile Applications of Mannich Base Ligands and their Metal ‎Complexes: A Review Article
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Mannich base is a versatile compound that can be easily modified to introduce different functional groups, allowing for the creation diverse selection of items with varying features. Additionally, the Mannich reaction is a valuable tool in organic synthesis, due to the fact it provides an effortless and efficient approach for synthesizing C-N bonds. Overall, The Mannich base and even its derivatives are essential in many aspects of chemistry and its complexes are in the pharmaceutical industry. Studies have revealed that it shows good anti-cancer, anti-mycobacterial, remarkable anti-HIV, anti-tubercular, anti-convulsant, anti-fungal, antiviral, antitumor, cytotoxic activities and in industrial applications such as in the creation of polymer

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Publication Date
Thu May 18 2023
Journal Name
College Of Islamic Sciences
a base The origin of permissive things And its impact on Islamic law
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So I present in the hands of the honorable reader what God Almighty has made easy for me in terms of what I dealt with in the rule (the principle of permissive things) and what branches from it and what is related to it.
This research was divided into an introduction, a preface, three demands, and a conclusion.
The preamble is to explain the meaning of the rule in language and terminology and the definition of the legal rule and what is related to it. The first requirement is to explain the rule that we have in our hands and the words related to its text - and is it a fundamentalist or jurisprudential rule? .
As for the second requirement - in the difference of scholars and their opinions in whether the origin of things is permi

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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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