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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
Thu Dec 20 2018
Journal Name
Frontiers In Immunology
Resveratrol Attenuates Allergic Asthma and Associated Inflammation in the Lungs Through Regulation of miRNA-34a That Targets FoxP3 in Mice
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Asthma is a chronic inflammatory disease of airways mediated by T-helper 2 (Th2) cells involving complex signaling pathways. Although resveratrol has previously been shown to attenuate allergic asthma, the role of miRNA in this process has not been studied. We investigated the effect of resveratrol on ovalbumin-induced experimental allergic asthma in mice. To that end, BALB/c mice were immunized with ovalbumin (OVA) intraperitoneally followed by oral gavage of vehicle (OVA-veh) or resveratrol (100 mg/kg body) (OVA-res). On day 7, the experimental groups received intranasal challenge of OVA followed by 7 days of additional oral gavage of vehicle or resveratrol. At day 15, all mice were euthanized and bronchioalveolar fluid (BALF), se

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Publication Date
Thu Sep 03 2020
Journal Name
Dissertation
An Economic And Environmental Analysis of the most Factors Affecting of Sustainable Agricultural Development In Iraq Through The Period 2000 -2017
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Publication Date
Sun Apr 30 2023
Journal Name
Al-kindy College Medical Journal
Comparison between Quantitative Computed Tomography and Dual-Energy X-Ray Absorptiometry in the Detection of Osteoporosis in Postmenopausal Women
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Background: Osteoporosis is denoted by low bone mass and microarchitectural breakdown of bone tissue, directing to increased fracture risk and bone fragility. Fractures may lead to a decreased quality of life and increased medical costs. Thus, osteoporosis is widely considered a significant health concern.

Objective. This study aimed to compare quantitative computed tomography (QCT) and dual-energy X-Ray absorptiometry (DXA) to detect osteoporosis in postmenopausal women.

Subjects and Methods. We measured spinal volumetric bone mineral density (BMD) with QCT and areal spinal and hip BMD with DXA in 164 postmenopausal women. We calculated the osteo

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Publication Date
Mon Sep 01 2025
Journal Name
Thermal Science And Engineering Progress
Active mixing strategies for energy-efficient water dispensers: Comparative experimental study of impeller and bubble injection in hot climates
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Publication Date
Mon May 01 2023
Journal Name
Cuadernos De Economía
The Role of Carbon Pricing Mechanisms and Renewable Energy Technologies in Reducing Carbon Emissions: Evidence from the International Economy
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Abstract: The international community now places significant emphasis on achieving zero carbon emissions, requiring both new researchers and experienced policymakers to prioritise this goal. This article examines the effects of carbon taxes, carbon cap and trade, renewable energy (RE) production and consumption, and economic growth (EG) on carbon emission reduction in the United States, Japan, Canada, and Australia. The study collected secondary data from the World Development Indicators (WDI) secondary source spanning the years 1991 to 2022. The study examines the relationship between variables using the cross-sectionally augmented autoregressive distributed lag (CS-ARDL) approach. The findings indicate that carbon taxes, carbon cap and tr

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Publication Date
Sun Sep 15 2019
Journal Name
Al-academy
Use of Solar Energy and its Relationship to the Design Variables of Street Furniture: عمر رشيد صالح-نوال محسن علي
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The research deals with solar energy as one of the sources of renewable energies available in Iraq, which can be utilized. The research aims to identify the design pillars of the use of solar energy in street furniture and its relationship to formal variables. The research limits included street furniture manufactured by JCDecaux in Boston during the period 2015-2016, and included the theoretical framework which consists of two sections: solar energy (its beginnings and uses), and solar energy and its uses in Street furniture design.

As far as the research procedures and methodology are concerned, it adopted the descriptive approach in describing and analyzing the sample models in addition to describing and analyzing the sample i

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Publication Date
Tue Sep 01 2015
Journal Name
Journal Of Engineering
Experimental Study on the Effect of Using Metallic Brushes on the Charging and Discharging Time of Thermal Energy Storage Unit
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Phase change materials are known to be good in use in latent heat thermal energy storage (LHTES) systems, but one of their drawbacks is the slow melting and solidification processes. So that, in this work, enhancing heat transfer of phase change material is studied experimentally for in charging and discharging processes by the addition of high thermal conductive material such as copper in the form of brushes, which were added in both PCM and air sides. The additions of brushes have been carried out with different void fractions (97%, 94% and 90%) and the effect of four different air velocities was tested. The results indicate that the minimum brush void fraction gave the maximum heat transfer in PCM and reduced the time

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Publication Date
Fri Oct 01 2010
Journal Name
Iraqi Journal Of Physics
Statistical Fluctuations of Energy Spectrum, Electromagnetic Transitions and Electromagnetic Moments in 136Xe Nucleus Using the Framework of Nuclear Shell Model
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The fluctuation properties of energy spectrum, electromagnetic transition intensities and electromagnetic moments in nucleus are investigated with realistic shell model calculations. We find that the spectral fluctuations of are consistent with the Gaussian orthogonal ensemble of random matrices. Besides, we observe a transition from an order to chaos when the excitation energy is increased and a clear quantum signature of the breaking of chaoticity when the single-particle energies are increased. The distributions of the transition intensities and of the electromagnetic moments are well described by a Porter-Thomas distribution. The statistics of electromagnetic transition intensities clearly deviate from a Porter-Thomas distribution (i

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Publication Date
Mon Feb 18 2019
Journal Name
Iraqi Journal Of Physics
Effect of annealing temperature and laser pulse energy on the optical properties of CuO films prepared by pulsed laser deposition
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In this work; copper oxide films (CuO) were fabricated by PLD. The films were analyzed by UV-VIS absorption spectra and their thickness by using profilometer. Pulsed Nd:YAG laser was used for prepared CuO thin films under O2 gas environment with varying both pulse energy and annealing temperature. The optical properties of   as-grown film such as optical transmittance spectrum, refractive index and energy gap has been measured experimentally and the effects of laser pulse energy  and annealing temperature on it were studied. An inverse relationship between energy gap and both annealing temperature and pulse energy was observed.

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Impact of phosphate ester addition on the cytotoxicity of heat cured denture base material
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This study aims to evaluate and compare the cytotoxicity and biocompatibility of a modified heat-cured acrylic denture base material containing 15% phosphoric acid 2-hydroxyethyl methacrylate ester (PA2HEME) with those of nonmodified PMMA. Discs with a diameter of 12 mm and a thickness of 2 mm were prepared using a heat-cured PMMA denture base material and divided into control and experimental groups. The experimental group was modified with 15% phosphoric acid 2-hydroxyethyl methacrylate ester (PA2HEME). The modified and nonmodified materials were tested via FTIR, and the effect of modification on surface roughness was evaluated with AFM. An in vitro test was conducted to examine the cytotoxicity and biocompatibility of heat-cured acry

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