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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
Tue Feb 01 2022
Journal Name
Journal Of Structural Engineering
Experimental and Numerical Evaluation of a Welded Demountable Shear Connector through Horizontal Pushout Tests
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A novel welded demountable shear connector for sustainable steel-concrete composite structures is proposed. The proposed connector consists of a grout-filled steel tube bolted to a compatible partially threaded stud, which is welded on a steel section. This connector allows for an easy deconstruction at the end of the service life of a building, promoting the reuse of both the concrete slabs and the steel sections. This paper presents the experimental evaluation of the structural behavior of the proposed connector using a horizontal pushout test arrangement. The effects of various parameters, including the tube thickness, the presence of grout infill, and the concrete slab compressive strength, were assessed. A nonlinear finite element mode

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Publication Date
Wed Jan 01 2014
Journal Name
Journal Of Engineering Geology And Hydrogeology
Impact of Asphalt Stabilization on Deformation Behavior of Reinforced Soil Embankment Model under Cyclic Loading
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Gypseous soil, which covers vast area in west, middle, east and south west regions of Iraq exhibit acceptable strength properties when dry, but it is weak and collapsible when it comes in touch with moisture from rain or other sources. When such weak soil is adopted for earth reinforced embankment construction, it may exhibit hazardous situation. Gypseous soil was investigated for the optimum liquid asphalt requirements of both cutback and emulsion using the one-dimensional unconfined compression strength test. The optimum fluid content was 13% (7% of cutback with 6% water content), and 17% (9% of emulsion with 8% water content). A laboratory model box of 50x50x25 cm was used as a representative of embankment; soil or asphalt stabilize

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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
Fri Jul 23 2021
Journal Name
International Journal Of Dentistry
Predicting Canine and Premolar Mesiodistal Crown Diameters Using Regression Equations
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Objectives. The current study aimed to predict the combined mesiodistal crown widths of maxillary and mandibular canines and premolars from the combined mesiodistal crown widths of maxillary and mandibular incisors and first molars. Materials and Methods. This retrospective study utilized 120 dental models from Iraqi Arab young adult subjects with normal dental relationships. The mesiodistal crown widths of all teeth (except the second molars) were measured at the level of contact points using digital electronic calipers. The relation between the sum mesiodistal crown widths of the maxillary and mandibular incisors and first molars and the combined mesiodistal crown widths of the maxillary and mandibular canines and premolars was as

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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Public Health Research &amp; Development
Effect of Sponge Cylinder Exercises on The Rubber of Working Muscles to Perform Human Wheel Skill in Technical Gymnastics
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Publication Date
Wed Jan 13 2021
Journal Name
Muthanna Journal Of Pure Science
"Applications of biological of Azo-Schiff base ligand and its metal complexes and: A review "
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"1998 onwards, a span reporting 1000s of studies depicts the ever-increasing Schiff bases and their complexes applicability; this study genetically tests the research of the last 20 years. The variety of these molecules structural has made them obtainable for a so broad ambit for implementations of biological. They are eminent and because of this unique feature they find their position in the quantitative and qualitative calculation of metals in the aqueous medium. It demonstrated to be prominent catalysts and showed an enjoyable effect of fluorescence. Definitively, Schiff base fissures gotten situation of a unique during bio-experiments and in vitro to develop drugs with a large number of biological structures containing parasites

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Photoluminescence Spectra From The Direct Energy Gap of a-SiQDs
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Publication Date
Sat Dec 31 2022
Journal Name
Mathematical Modelling Of Engineering Problems
Investigation of Energy Efficient Clustering Algorithms in WSNs: A Review
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In recent years, Wireless Sensor Networks (WSNs) are attracting more attention in many fields as they are extensively used in a wide range of applications, such as environment monitoring, the Internet of Things, industrial operation control, electric distribution, and the oil industry. One of the major concerns in these networks is the limited energy sources. Clustering and routing algorithms represent one of the critical issues that directly contribute to power consumption in WSNs. Therefore, optimization techniques and routing protocols for such networks have to be studied and developed. This paper focuses on the most recent studies and algorithms that handle energy-efficiency clustering and routing in WSNs. In addition, the prime

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Publication Date
Thu Aug 01 2024
Journal Name
Advances In Science And Technology Research Journal
Power Predicting for Power Take-Off Shaft of a Disc Maize Silage Harvester Using Machine Learning
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