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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
Mon Jun 30 2003
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Two-Phase Pressure Drop Through Obstructions
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Publication Date
Thu Sep 01 2022
Journal Name
Computers And Electrical Engineering
Automatic illness prediction system through speech
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Publication Date
Wed Jan 01 2020
Journal Name
International Journal Of Software & Hardware Research In Engineering
Frontal Facial Image Compression of Hybrid Base
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Publication Date
Mon Jul 01 2019
Journal Name
International Journal Of Computer Science And Mobile Computing
Color Image Compression of Inter-Prediction Base
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Publication Date
Thu Mar 13 2025
Journal Name
Journal Of Lifestyle And Sdgs Review
Enhancing Sustainability Reporting in Green Universities Through Social Media: A Case Study of Baghdad University on Advancing SDG
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Objectives: This study aims to evaluate the role of social media in promoting awareness of green university initiatives and assess the effectiveness of sustainability reports in engaging students at Baghdad University. In alignment with Sustainable Development Goal 12 (Responsible Consumption and Production),It seeks to provide recommendations for enhancing digital platforms for sustainability communication.   Theoretical Framework: The study is grounded in the Green University Model, Social Media Engagement Theory, and the Sustainability Reporting Framework, which emphasize integrating sustainable practices in education, using digital platforms for community engagement, and leveraging sustainability reports for transparency and

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Publication Date
Sun Nov 12 2023
Journal Name
Migration Letters
Piezoelectric Energy Harvesting from Vortex-Induced Vibrations: Design and Correlations
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This study delves into the design optimization of a hydropower harvesting system, exploring various parameters and their influence on system performance. By modifying the variables within the model to suit different flow conditions, a judiciously optimized design is attainable. Notably, the lift force generated is found to be intricately linked to the strategic interplay of the bluff body's location, cylinder dimensions, and flow velocity. The findings culminate in the establishment of empirical equations, one for lift force and another for displacement, based on the force equation. Many energy harvesting approaches hinge on the reciprocating motion inherent to the structural system. The methodology developed in this study emerges as a pot

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Publication Date
Tue Oct 01 2013
Journal Name
Sensors And Actuators A: Physical
Enhanced energy harvesting using multiple piezoelectric elements: Theory and experiments
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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
CFIA-Turbidimetric and Photometric Determination of Vitamin B9 (Folic acid) Using LEDs as a Source of Irradiation and Two Solar Cells as an Energy Transducer
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A specific, sensitive and simple method was used for the determination of: vitamin B9 (Folic acid) in pure and pharmaceutical formulations using continuous flow injection analysis. The method is based on formation of ion pair compound between folic acid and ammonium molybdate in an aqueous medium to obtain a gray precipitate complex, using homemade; Ayah-6SX1-ST-2D solar cell CFI Analyzer. Optimum parameters was studied to increase the sensitivity for developed method. The linear range for the calibration graph was 0.01-0.6 mMol.L-1 of vitamin B9 and LOD was 131.994 ng/sample with correlation coefficient ( r ) of 0.9810, RSD% was lower than 0.1%, (n=9) for the determination of vitamin B9 at concentration (0.07and 0.5) mMol.L-1 respectiv

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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Examining how PMMA and polyamide denture base materials' physical characteristics are affected by electrolyzed water used as a denture cleaner
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Denture cleansing is an essential step that can stop cross‑contamination and adds to the health of the patient, denture durability, and the general quality of life. A disinfection technique must be practical and devoid of damaging effects on the material's properties used to construct the denture base. The main aim of this study is to evaluate the effect of three concentrations of electrolyzed water denture cleanser on heat cure acrylic and polyamide after immersion in electrolyzed water. The evaluation is based on their efficacy on surface hardness, wettability, and color stability compared with one submerged in distilled water as a control group. The method consists of eighty samples of heat-cured acrylic and polyamide material.

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Publication Date
Sat Mar 04 2006
Journal Name
Iraqi National Journal Of Chemistry
Synthesis a new series of azo compounds containing oxadiazole rings
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Some new 2,5-disubsituted-1,3,4-oxadiazole derivatives with azo group were synthesized by known reactions sequence . The structure of the synthesized compounds were confirmed by physical and spectral means .