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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
Wed Mar 09 2022
Journal Name
American Journal Of Orthopsychiatry
Intersected Discrimination Through the Lens of COVID-19: The Case Example of Christian Minority in Iraq
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Compelling evidence proved that coronavirus disease (COVID-19) disproportionately affects minorities. The goal of the present study was to explore the effects of intersected discrimination and discrimination types on COVID-19, mental health, and cognition. A sample of 542 Iraqis, 55.7% females, age ranged from 18 to 73, with (M = 31.16, SD = 9.77). 48.7% were Muslims, and 51.3% were Christians (N = 278). We used measures for COVID-19 stressors, executive functions, intersected discrimination (gender discrimination, social groups-based discrimination, sexual orientation discrimination, and genocidal discrimination), posttraumatic stress disorder (PTSD), depression, anxiety, status and death, existential anxieties, and health. We conducted in

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Publication Date
Mon Jan 01 2024
Journal Name
Rsc Advances
Rapid colorimetric sensing of chlorpromazine HCl antipsychotic through <i>in situ</i> growth of gold nanoparticles
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This assay rapidly detects chlorpromazine hydrochloride using its ability to reduce gold ions to form nanoparticles. Its low cost, resilience to interferences and short analysis time could facilitate environmental monitoring and biomedical analysis.

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Publication Date
Mon Jan 01 2024
Journal Name
Rsc Advances
Rapid colorimetric sensing of chlorpromazine HCl antipsychotic through <i>in situ</i> growth of gold nanoparticles
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This assay rapidly detects chlorpromazine hydrochloride using its ability to reduce gold ions to form nanoparticles. Its low cost, resilience to interferences and short analysis time could facilitate environmental monitoring and biomedical analysis.

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Publication Date
Mon Jan 15 2018
Journal Name
Scientific Reports
Tuning charge carrier transport and optical birefringence in liquid-crystalline thin films: A new design space for organic light-emitting diodes
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Abstract<p>Liquid-crystalline organic semiconductors exhibit unique properties that make them highly interesting for organic optoelectronic applications. Their optical and electrical anisotropies and the possibility to control the alignment of the liquid-crystalline semiconductor allow not only to optimize charge carrier transport, but to tune the optical property of organic thin-film devices as well. In this study, the molecular orientation in a liquid-crystalline semiconductor film is tuned by a novel blading process as well as by different annealing protocols. The altered alignment is verified by cross-polarized optical microscopy and spectroscopic ellipsometry. It is shown that a change in alignment of the </p> ... Show More
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Publication Date
Fri Dec 31 2021
Journal Name
Political Sciences Journal
The Effect of the change of Energy Factor on the American-Russian Competition in Europe
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Receipt date:3/13/2021 accepted date:5/26/2021 Publication date:12/31/2021

Creative Commons License This work is licensed under a Creative Commons Attribution 4.0 International License.

energy is one of the strategic resources within international politics, and this is through the existing competition between the international powers on it, and the global powers have begun to rely on interest in new areas, such as import, depending on new projects an

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Publication Date
Wed Jan 01 2003
Journal Name
Ibn Al-haitham . J . For Pure & Appl Sci
Synthesis and characterization of new orttho - amino phenyl thio derivatives and their complexes
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Two ligand ortho-amino phenyl thio benzyl (L1) and 1,3 bis (ortho - amino phenyl thio ) acetone (L2) and their complexes have been prepared and characterized . The L1 ligand is lossing phenyl group on complexcation and forming 1,2 bis (ortho - amino phenyl thio ) ethane L3 and this tetrahedrally coordinated to the metal ion ( M+2 = Ni , Cu , Cd ) and octahedrally coordinated with mercury and cobalt ions , while the ligand L2 is behave as tridentate ligand forming octahedrally around chrome metal ion . Structural , diagnosis were established by i.r , Uv- visible , conductivity elemental analysis and (mass spectra , H nmr spectra for( L1 , L2 ) .

Publication Date
Sun Sep 04 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Pyrazoline and Isoxazoline Derivatives as Antibacterial Agents
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In this paper some chalcones (C1-C8) are prepared based on the reaction of one mole of substituted acetophenone with one mole of substituted benzaldehydes in the presence of (40%) sodium hydroxide as a base. Pyrazolines (P1–P8) are prepared from the reaction of chalcones (C1-C8) with hydrazine hydrate. Isoxazoline (I1-I8) is prepared from the reaction of chalcones (C1-C8) with hydroxyl amine hydrochloride in the presence of (10%) sodium hydroxide as a base. These compounds are characterized by using various physical and spectral methods. The compounds are screened for their in vitro antibacterial activity using gram-positive bacteria and gram-negative bacteria. Several derivatives of pyrazolines and isoxazolines are produced well to moder

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Publication Date
Wed Oct 13 2021
Journal Name
Egyptian Journal Of Chemistry
Synthesis and Characterization and Thermal Properties of New Linked Azo-Phenol-Formaldehyde Resins
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New Mesomorphic Azo Compounds and Study their Photoluminesecence Properties
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The preparation of a new Azo compounds of highly conjugated dimeric and polymeric liquid crystal to achieve the crystalline characteristics Which have structures assigned based on elemental analysis, IR 1HNMR and CHNS-O while mesogenic properties have been set for DSC and hot-stage polarizing optical microscopy. The compounds show enantiotropicnematic phase being displayed. The compounds show photoluminescence properties in the organic solution at room temperature, with the fluorescence band centered around 400 nm.

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Publication Date
Tue Nov 01 2022
Journal Name
Chemical Methodologies
Synthesis and Characterization of New Substituted Coumarin Derivatives and Study Their Biological Activity
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New substituted coumarins derivatives were synthesized by using nitration reaction to produce different nitro coumarin isomers which were separated from these isomers by using different solvent, and the reduction of nitro compounds was done to give corresponding amino coumarins. Temperature and reaction time of reaction were very important factors in determining the most productive nitro isotopes. A low temperature for three hours was sufficient to give a high product of a compound 6-nitro coumarin while increasing the temperature for a period of twenty-four hours that gave a high product of 8-nitro-coumarin. The synthesized compounds were confirmed by FT-IR,1 H-NMR, and13 C-NMR spectroscopy and all final compounds were tested for their ant

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