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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 Nov 01 2022
Journal Name
Inorganic Chemistry Communications
Sustainable adsorptive removal of high concentration organic contaminants from water using biodegradable Gum-Acacia integrated magnetite nanoparticles hydrogel adsorbent
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Release of industrial effluents comprising dyes in water bodies is one of the foremost causes of water pollution. Therefore, the proper and proficient treatment of these dyes contaminated left-over material before their release is crucial. Herein, an eco-friendly biological macromolecule Gum-Acacia (GA) integrated Fe3O4 nanoparticles composite hydrogel was manufactured via co-precipitation technique for effective adsorption of Congo red (CR) dye existing in water bodies. The as-prepared magnetic GA/Fe3O4 composite hydrogel was characterized by FTIR, XRD, EDX, VSM, SEM, and BET techniques. These studies discovered the fruitful fabrication of biodegradable magnetic GA/Fe3O4 composite hydrogel possessing porous structure with large surface are

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Publication Date
Wed Jun 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Surface Characterization of PEKK Modified by stron-tium –hydroxyapatite coating as implant material Via the magnetron sputtering Deposition technique
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Background: The best material for dental implants is polyetherketoneketone (PEKK). However, this substance is neither osteoinductive nor osteoconductive, preventing direct bone apposition. Modifying the PEKK with bioactive elements like strontium hydroxyapatite is one method to overcome this (Sr-HA). Due to the technique's capacity to provide better control over the coating's properties, RF magnetron sputtering has been found to be a particularly useful technique for deposition. Materials and methods : With specific sputtering conditions, the RF magnetron technique was employed to provide a homogeneous and thin coating on Polyetherketoneketone substrates.. the coatings were characterized by Contact angle, adhesion test, X-ray

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Publication Date
Tue Jun 29 2021
Journal Name
Frontiers In Immunology
The Ability of AhR Ligands to Attenuate Delayed Type Hypersensitivity Reaction Is Associated With Alterations in the Gut Microbiota
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Aryl hydrocarbon receptor (AhR) is a ligand-activated transcription factor that regulates T cell function. The aim of this study was to investigate the effects of AhR ligands, 2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD), and 6-Formylindolo[3,2-b]carbazole (FICZ), on gut-associated microbiota and T cell responses during delayed-type hypersensitivity (DTH) reaction induced by methylated bovine serum albumin (mBSA) in a mouse model. Mice with DTH showed significant changes in gut microbiota including an increased abundance of Bacteroidetes and decreased Firmicutes at the phylum level. Also, there was a decrease in Clostridium cluster XIV and IV, which promo

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Publication Date
Tue Jun 30 2015
Journal Name
College Of Islamic Sciences
From the responses of Imam Abi Zakaria al-Nawawi 676 AH on the grammarians in his commentary on Sahel Muslim
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From the responses of Imam Abi Zakaria al-Nawawi 676 AH on the grammarians in his commentary on Sahel Muslim

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Publication Date
Wed Mar 30 2022
Journal Name
Journal Of Educational And Psychological Researches
Analyzing the content of the two science books (the two chemistry units) for the intermediate stage according to environmental problems
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    The main goal of the current research is to know -Environmental problems included in the content of the two science books (chemistry units) for intermediate stage

A list of environmental problems had been prepared  and  consisting of (8) main areas which are (air and atmosphere pollution, water pollution, soil pollution, energy, disturbance of biodiversity and environmental balance, waste management, food and medicinal pollution, investment of mineral wealth). Of which (60) sub-problems,  at that time the researcher analyzed the two science books (two chemistry units) for the intermediate stage of the academic year (2020-2021) in light of the list that was prepared, and the validity and consisten

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Publication Date
Sun Jul 02 2017
Journal Name
Journal Of Educational And Psychological Researches
The Effectiveness of Employing Microteaching in Acquiring Teaching Skills for Students Teaching The Basic Stage in Al-Aqsa University- Gaza
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The study aims to identify the effectiveness of employing microteaching in acquiring teaching skills of students teaching basic stage in Al-Aqsa University. The two researchers used the experimental method and a quota sample consisted of a group of (80) students who were distributed on the university two branches in Gaza and Khan younis and on males and females equally, and on four teaching courses counted (20) students for each. The study tool represented in an observation card ,and the results showed statistically significant differences between the level of all the skills of teaching and between the standard rate (75%) in favor of teaching skills, also showed statistically significant differences attributed to the variable of the univ

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Publication Date
Sun Jun 27 2021
Journal Name
Iraqi National Journal Of Nursing Specialties
Practices of Early Childhood’s Mothers Regarding Toilet Training at Primary Health Care Centers in Al-Rusafa District in Baghdad City
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Objective(s): To assess the practices of early childhood’s mothers regarding toilet training and to find out the relationship between mothers’ practices and their socio-demographic characteristics and their children’s demographic characteristics.
Methodology: A descriptive study is conducted at primary health care centers in Al-Rusafa District in Baghdad City for the period of September 19th 2020 to March 16th 2021. Non probability “convenient” sample of (225) early childhood’s mothers is selected. A questionnaire format is designed and composed of two parts: the first part includes mothers’ socio-demographic characteristics and their children and the second part includes structured close-ended questions to assess the p

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Publication Date
Thu Apr 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Evaluating the quality of municipal services according to the financial budgets for years 2006-2016 Analytical research in Diwaniyah Governorate
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The research aims at determining the main reason for the deterioration of the services and determining the correct method of distributing the funds to the administrative and administrative units. The discrepancy between the size of the financial allocations and the municipal services was the main research problem. Therefore, the researcher identified the gaps in municipal services by the concerned departments and compared them with The percentage of funds obtained through the work of a checklist for each of the directorates concerned. The researcher studied the specific criteria for these services, which were approved by the Ministry of Construction, Housing, Municipalities, and Public Works, and compared them wi

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Publication Date
Sat Jan 02 2021
Journal Name
Journal Of The College Of Languages (jcl)
Methods of computer word formation in the modern Russian language: Способы словообразования в сфере компьютерных неологизмов в современном русском языке
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This paper discusses the study of computer Russian language neologisms. Problems of studying computer terminology are constantly aggravated by the processes of computer technology that is introduced to all walks of life. The study identifies ways of word formation: the origin of the computer terms and the possibility of their usage in Russian language. The Internet is considered a worldwide tool of communication used extensively by students, housewives and professionals as well The Internet is a heterogeneous environment consisting of various hardware and software configurations that need to be configured to support the languages used. The development of Internet content and services is essential for expanding Internet usage. Some of the

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Publication Date
Wed Aug 07 2019
Journal Name
Iraqi National Journal Of Nursing Specialties
Evaluation of Nursing Performance Concerning Nasogastric Tube in Neonatal Intensive Care Unit at al-Batool Teaching Hospital in Baqubah City
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Objectives: The study aim to evaluate nursing performance during nasogastric tube feeding in neonatal intensive care unit. Methodology: A descriptive study was carried out in Neonatal Intensive Care Unit at al–Batool Teaching Hospital, for the purpose of evaluate of quality of nursing performance for premature baby during nasogastric tube feeding in neonatal intensive care unit. The study consumed the period from 4th of December 2017 to the 24nd of April 2018, Non-probability purposive sample of (25) nurses working in the neonatal intensive care unit. The data were collected through the use of Observational instrument which consist of socio-demographic characteristics, quality of nursing care. Results: The study shows that the majority

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