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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 Nov 17 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Clinical evaluations for the masticatory efficiency of heat cure resin and flexible types of denture base materials
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Background: The aim of this study was for estimation and comparism of masticatory efficiency in patient wearing heat cured acrylic and flexible base partial denture, finding out the role of peanuts and carrots on the measurement of chewing efficiency, and to find out whether the types of P.D. (being single or two opposing each other) has any effect on the masticatory performance. Materials and methods: Twenty partially edentulous patients were selected. Five of these patients were selected having Kennedy class I with no modification against natural dentition, other 5patients having Cl.I against Cl.I . The other 5 patients having Cl.III against natural dentition and the last 5 patients were with Cl.III against Cl.III. several ways were used

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Publication Date
Fri Jun 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of phosphate ester addition on transverse strength and hardness of heat cured acrylic denture base material
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Background: acrylic resin denture base consider a common denture base material for its acceptable cost, aesthetic and easy processing but still has disadvantages including easy of fracture and low impact strength. Material and method: The experimental group was prepared by addition of 15% phosphoric acid 2-hydroxyethyl methacrylate ester (PA2HEME) with polymethyl methacrylate monomer; the experimental groups was compared with the control one. The specimens were prepared according to ADA specification No. 12 with dimension 65 mm x 10 mm x2.5 mm (length x width x thickness respectively). The prepared specimens were tested by three-point flexural strength utilizing Instron Universal Testing Machine (WDW, Layree Technology Co.), Shore D hard

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Publication Date
Fri Jun 20 2025
Journal Name
Bulletin Of The Iraq Natural History Museum
A NEW RECORD OF TWO NEMATODES, MESORHABDITISFRANSENI FUCHS, 1933 (MESORHABDITIDAE) AND PRATYLENCHUSGOODEYI SHER AND ALLEN, 1953 (PRATYLENCHIDAE) WITH MOLECULAR DESCRIPTION FROM IRAQ
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rhabditid Mesorhabditis franseni Fuchs, 1933 (Family, Mesorhabditidae) and pratylenchid nematode Pratylenchus goodeyi Sher and Allen, 1953 (Family, Pratylenchidae). They were illustrated by molecular aspects. All specimens of both genera were cultured and reproduced for DNA extraction. M. franseni (IRQ.ZAh2 PP528819.1 isolate) was characterized. P. goodeyi (IRQ.ZAh5 PP535537 isolate) was also characterized. Selected specimens of these two species were molecularly characterized using the partial ITS-rRNA gene sequences. The ITS-rRNA sequence of IRQ.ZAh2 PP528819.1 isolate had a range of (98.62%-100%) sequence homology with ITS-rRNA sequence of M. franseni available in NCBI database. While, the ITS-rRNA sequence of IRQ.ZAh5 PP535537 isolate h

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Publication Date
Sat Jun 01 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis & Characterization of Chitosan Schiff Base Hydrogel for Controlled Drug Release
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Chitosan-schiff base with three different ratios of para-Dimethyl aminobenzaldehyde& chitosan Schiff base hydrogels have been prepared for controlled drug release study. The synthesized chitosan Schiff base and chitosan Schiff base hydrogel were characterized by FT-IR, UV-Visible, SEM, analysis. Swelling properties of the hydrogel were investigated at three different media pH (2, 7, 10). The swelling degree varied with the pH, amount of crosslinking agent glutaraldehyde and with the amount of paraDimethylaminobenzaldehyde for the hydrogels. All hydrogels were used for controlled drug release system. Aspirin was used as model drug, in three different buffer solution (2, 7, 10) as release media. The rate of release of drugs in the pH2 is more

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Publication Date
Thu Oct 01 2015
Journal Name
Journal Of Engineering
Study of Energy Gains by Orientation of Solar Collectors in Baghdad City
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Firstly, in this study, a brief updated description and applications of different solar collectors used in renewable energy systems for supplying electric and thermal energy was presented. Secondly, an attempt was made to utilize tilting orientation of solar collector for maximizing collector energy with time in respect to horizontal orientation. For energy calculation, global solar radiation was used since they are directly related.  For that purpose, field measurements of half-hourly radiation on two flat panels of tilting and horizontal orientations were carried out throughout 8-month period under local climate of Baghdad. Then, energy gain and radiation level averages were calculated based on the field radiation

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Publication Date
Fri Sep 08 2023
Journal Name
International Journal Of Scientific Trends
The Role of Renewable Energy in the Protection of the Iraqi Environment
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In this article, the types of renewable energies and the environmental effects of consuming these energies are studied. Energy is one of the things necessary for economic and social development and improving the quality of life, and the presence of continuous and sustainable economic energy is essential for any economic development and growth. Humankind has been aware of renewable energies such as biomass and geothermal energy for a long time and has used these energies as heat sources for shelter. With the beginning of the extraction of fossil fuels such as oil and coal and unlimited access to these products, the use of renewable energy sources, except in remote places and forest areas, has become limited and forgotten. Currently in Iraq,

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Impacts of Denial-of-Service Attack on Energy Efficiency Pulse Coupled Oscillator
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The Pulse Coupled Oscillator (PCO) has attracted substantial attention and widely used in wireless sensor networks (WSNs), where it utilizes firefly synchronization to attract mating partners, similar to artificial occurrences that mimic natural phenomena. However, the PCO model might not be applicable for simultaneous transmission and data reception because of energy constraints. Thus, an energy-efficient pulse coupled oscillator (EEPCO) has been proposed, which employs the self-organizing method by combining biologically and non-biologically inspired network systems and has proven to reduce the transmission delay and energy consumption of sensor nodes. However, the EEPCO method has only been experimented in attack-free networks without

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Publication Date
Wed Nov 07 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
The Effect of Different Types of Separating Medium On Some Physical Properties of Processing Acrylic Denture-base with Two Investment Materials: A comparative Study
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Objective(s): In the present study, glycerin is used as a substitute for tin-foil and cold mold seal (Alginate mould seal)
in the process of curing heat and cold-cure acrylic resin denture base against stone and plaster.
Methodology: 60 specimens were prepared from heat-cure acrylic resin and cold-cure acrylic resin denture base. The
study includes 12 groups of specimens depending on the type of processing, investment material and type of
separating medium that are used in curing process. Each group of them contains 5 specimens for each test.
Some of physical properties of the processed acrylic denture base that (water sorption and solubility) have been
compared with those processed using tin-foil and tin-foil substitut

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Publication Date
Tue Aug 01 2017
Journal Name
Journal Of Natural Gas Science And Engineering
Recovery of mono-ethylene glycol by distillation and the impact of dissolved salts evaluated through simulation of field data
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Publication Date
Wed Dec 22 2021
Journal Name
Polymers
Modifications of Polymers through the Addition of Ultraviolet Absorbers to Reduce the Aging Effect of Accelerated and Natural Irradiation
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The photooxidative degradation process of plastics caused by ultraviolet irradiation leads to bond breaking, crosslinking, the elimination of volatiles, formation of free radicals, and decreases in weight and molecular weight. Photodegradation deteriorates both the mechanical and physical properties of plastics and affects their predicted life use, in particular for applications in harsh environments. Plastics have many benefits, while on the other hand, they have numerous disadvantages, such as photodegradation and photooxidation in harsh environments and the release of toxic substances due to the leaching of some components, which have a negative effect on living organisms. Therefore, attention is paid to the design and use of saf

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