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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 Jan 01 2024
Journal Name
Journal Of Engineering
Improving Press Bending Production Quality through Finite Element Simulation: Integration CAD and CAE Approach
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Efficient operations and output of outstanding quality distinguish superior manufacturing sectors. The manufacturing process production of bending sheet metal is a form of fabrication in the industry of manufacture in which the plate is bent using punches and dies to the angle of the work design. Product quality is influenced by plate material selection, which includes thickness, type, dimensions, and material. Because no prior research has concentrated on this methodology, this research aims to determine V-bending capacity limits utilizing the press bending method. The inquiry employed finite element analysis (FEA), along with Solidworks was the tool of choice to develop drawings of design and simulations. The ASTM E290

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Publication Date
Fri Jul 18 2025
Journal Name
Al–bahith Al–a'alami
DEVOTING MEDIA PLURALISM THROUGH ACHIEVING CULTURAL DIVERSITY IN DIGITAL MEDIA: : (Features, Constituents And Obstacles )
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The media of all kinds have the task of introducing, expressing and objectively representing the cultures of different societies in various types and forms of press and media. The precept of media pluralism is the basis for freedom of expression & the cornerstone of its realization. Therefore, it is linked to the establishment of several conditions and elements in order to establish it as a principle and practice. Issues of cultural diversity in media and cultural pluralism are one of the most important elements and indicators. So, this paper aims to shed light on the concept of media pluralism and related concepts within the framework of cultural diversity and multicultural indicators. Thus, highlighting the feature

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Publication Date
Fri Apr 01 2011
Journal Name
Journal Of Kerbala University
Bond strength of acrylic teeth to heat cure acrylic resin and thermoplastic denture base materials
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Background: tooth debonding was one of the major reasons for denture repair. With the use of recently introduced thermoplastic denture base materials the problem of tooth debonding increased due to the nature of the bond between these materials and the acrylic teeth. This study was aimed to assess the bond of the acrylic teeth to conventional heat cure acrylic resin and to thermoplastic resin denture base material and methods to enhance it. Materials and methods: acrylic resin teeth were bonded to heat cure acrylic resin with and without wetting the ridge laps of the teeth with monomer and acrylic teeth with prefabricated retentive holes, unmodified and modified, in their ridge laps were processed with Valplast thermoplastic resin denture b

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Publication Date
Fri Jul 18 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of shear bond strength between thermosens as relining material and different denture base materials
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Background: Denture relining is the process of resurfacing of the tissue side of the ill fitting denture, the bond strength at the relining-denture base interface is most important for denture durability.The aim of present study was to evaluate the shear bond strength between the thermosens as relining material and different denture base materials that bonded by thermo fusing liquid. As this corrective procedureis the common chair side procedure in the dental clinic. Material and method: Sixty samples were prepared and divided into three main groups according to the type of denture base materials.Group (A) referred to the heat cure acrylic samples which consisted of 20 samples. Group (B) referred to the high impact acrylic samples which con

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Publication Date
Fri May 21 2021
Journal Name
Journal Of Physics: Conference Series
Metal Complexes of Multidentate N2S2 Heterocyclic Schiff-base Ligands;Formation, Structural Characterisation and Biological Activity
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The synthesis of ligands with N2S2 donor sets that include imine, an amide, thioether, thiolate moieties and their metal complexes were achieved. The new Schiff-base ligands; N-(2-((2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)amino)ethyl)-2-((2-mercaptoethyl)thio)-acetamide (H2L1) and N-(2-((2,4-di-p-tolyl-3-azabicyclo[3.3.1]nonan-9-ylidene)amino)ethyl)-2-((2-mercaptoethyl)thio) acetamide (H2L2) were obtained from the reaction of amine precursors with 1,4-dithian-2-one in the presence of triethylamine as a base in the CHCl3 medium. Complexes of the general formula K2[M(Ln)Cl2], (where: M = Mn (II), Co(II) and Ni(II)) and [M(Ln)], (where: M = Cu(II), Zn(II) and Cd(II); n =1-2, expect [Cu(HL2)Cl]) were isolated. The entity of ligands and

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Mining Deviations in Document Writing Style through Vector Dissimilarity
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     Doubts arise about the originality of a document when noticing a change in its writing style. This evidence to plagiarism has made the intrinsic approach for detecting plagiarism uncover the plagiarized passages through the analysis of the writing style for the suspicious document where a reference corpus to compare with is absent.      The proposed work aims at discovering the deviations in document writing style through applying several steps: Firstly, the entire document is segmented into disjointed segments wherein each corresponds to a paragraph in the original document. For the entire document and for each segment, center vectors comprising average  weight of their word  are constructed. Second, the degree of cl

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Publication Date
Wed Jan 01 2014
Journal Name
Journal Of The College Of Languages (jcl)
Learning English through Scaffolded Assistance in Iraqi EFL Classroom
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Learning a foreign language is a highly interactive process, and a belief that communicative activities foster a great amount of linguistic production provides language practice and opportunities for negotiation of meaning during communicative exchanges. Thus, this study examines what benefits learner-centered classroom setting offers compared with that of teacher–centered classroom, and how less proficient learners accomplish their tasks and activities with scaffolded help during interaction with the help of proficient classmates and under the guidance of a skilful person, i.e., the teacher. The subjects participating in this study are 30 Iraqi 4th year college students in the Department of English, College of Arts , Univer

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Publication Date
Wed Jun 20 2018
Journal Name
Al-academy
Ways to stimulate children's skills through contemporary theatrical discourse
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In order to activate theatrical discourse aware of the changes imposed by the nature of the contemporary child in terms of stimulating the social skills that achieve a technical and aesthetic convergence between him and theatrical presentation by investing the fact of the existence of the child and its potential in the weaving of stories, and folk in the imagination, and simulation of what corresponds with the characters and icons interact with them through technologies In the light of this research came the following address: (ways to stimulate the skills of the child through a contemporary theatrical speech) where the researcher seeks to delineate the importance involved in the discourse of theater through ways to reach the pillars con

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Publication Date
Sun Apr 03 2016
Journal Name
Journal Of Educational And Psychological Researches
Educational values when Imam Shafie i through his hair
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In this research was the study of the educational values ​​when Shafei, contained in hair Shafi'i, and that what the role of these values ​​in the education of generations, and the possibility of their application in the educational curriculum. Find addressed Shafei life and his time. The values ​​derived from his hair, as well as quoting from the Koran and influenced by it, which is evident in the hair, governance and eating Alomthal.okzlk Find the importance of this thought in modern education, so as to realism and ease of application. It is the search results, the Shafi'i put thought educationally integral based on the Koran rise to the level of theory. Find and conclusions: that education in its present situation

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Publication Date
Sat Jun 01 2019
Journal Name
Synthetic Metals
Modeling tunnel currents in organic permeable-base transistors
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