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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
Fri Jul 30 2021
Journal Name
Coatings
A Past, Present, and Prospective Review on Microwave Nondestructive Evaluation of Composite Coatings
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Recent years have witnessed an increase in the use of composite coatings for numerous applications, including aerospace, aircraft, and maritime vessels. These materials owe this popularity surge to the superior strength, weight, stiffness, and electrical insulation they exhibit over conventional substances, such as metals. The growing demand for such materials is accompanied by the inevitable need for fast, accurate, and affordable nondestructive testing techniques to reveal any possible defects within the coatings or any defects under coating. However, typical nondestructive testing (NDT) techniques such as ultrasonic testing (UT), infrared thermography (IRT), eddy current testing (ECT), and laser shearography (LS) have failed to p

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Notes on Traces of a Symmetric Generalized (?, ?)-Biderivations and Commutativity in Prime Rings
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Let R be a 2-torision free prime ring and ?, ?? Aut(R). Furthermore, G: R×R?R is a symmetric generalized (?, ?)-Biderivation associated with a nonzero (?, ?)-Biderivation D. In this paper some certain identities are presented satisfying by the traces of G and D on an ideal of R which forces R to be commutative

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Publication Date
Wed Mar 08 2023
Journal Name
Sensors
A Critical Review of Remote Sensing Approaches and Deep Learning Techniques in Archaeology
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To date, comprehensive reviews and discussions of the strengths and limitations of Remote Sensing (RS) standalone and combination approaches, and Deep Learning (DL)-based RS datasets in archaeology have been limited. The objective of this paper is, therefore, to review and critically discuss existing studies that have applied these advanced approaches in archaeology, with a specific focus on digital preservation and object detection. RS standalone approaches including range-based and image-based modelling (e.g., laser scanning and SfM photogrammetry) have several disadvantages in terms of spatial resolution, penetrations, textures, colours, and accuracy. These limitations have led some archaeological studies to fuse/integrate multip

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Publication Date
Wed Oct 27 2021
Journal Name
Molecules
An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Mon Jan 01 2024
Journal Name
Computer Modeling In Engineering &amp; Sciences
A Review and Bibliometric Analysis of the Current Studies for the 6G Networks
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Publication Date
Tue Jun 01 2021
Journal Name
International Journal Of Aquatic Sience
Helminths and their fish hosts as bioindicators of heavy metal pollution: A review
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Publication Date
Fri Mar 15 2019
Journal Name
Alustath Journal For Human And Social Sciences
A Developmental-Longitudinal Study of Request External Modifiers in Authentic and Elicited Data
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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Polymer Research
Design, and synthesis of a plasticizer- Schiff’s bases complexes as additive for polystyrene
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This work involved the successful synthesis of three new Schiff base complexes, including Ni(II), Mn(II), and Cu(II) complexes. The Schiff base ligand was created by reacting the malonyldihydrazide molecule with naphthaldehyde, and the final step involved reacting the ligand with the corresponding metallic chloride yielding pure target complexes. FTIR, 1 H NMR, 13 C NMR, mass, and UV/Vis spectroscopies were used to comprehensively characterize the produced complexes. These substances have been employed in this study to photo-stabilize polystyrene (PS) and lessen the photo-degradation of its polymeric chains. Several methods, including FTIR, weight loss, viscosity average molecular weight, light and atomic force microscopy, and energy disper

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Publication Date
Wed Jul 01 2020
Journal Name
Journal Of Engineering
One and Two-Dimensional Hydraulic Simulation of a Reach in Al-Gharraf River
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One and two-dimensional hydraulic models simulations are important to specify the hydraulic characteristics of unsteady flow in Al-Gharraf River in order to define the locations that facing problems and suggesting the necessary treatments. The reach in the present study is 58200m long and lies between Kut and Hai Cities. Both numerical models were simulated using HEC-RAS software, 5.0.4, with flow rates ranging from 100 to 350 m3/s. Multi-scenarios of gates openings of Hai Regulator were applied. While the openings of Al-Gharraf Head Regulator were ranged between 60cm to fully opened. The suitable manning roughness for the unsteady state was

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Publication Date
Mon Jun 30 2025
Journal Name
Madenat Al-elem University College
The Ripple Effect of Plastic Pollution: Environmental and Public Health Perspectives: A review
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Abstract: Plastic pollution is a major issue of the current century. This waste is found in seas, freshwater, lakes, rivers, coastal areas, and soil. In this article, this article discusses the various sources of plastic pollution, including the manufacturing process of plastics and the addition of materials to improve their properties, as well as the use of single-use plastics that are not recyclable, in addition to burning and illegal waste disposal in the open. The impact on public health is through human exposure to toxins from plastics in the environment directly through inhaling dust and fumes, consuming contaminated food and drink, and skin contact. Indirectly, when marine creatures consume microplastics, they will find their way

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