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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
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Investigate the structural properties of Tl1-xHgxSr2Ca2Cu3O8+δ compound by using Scherrer modified equation
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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Microbiological studies of a new naphthoquinone semicarbazone derivatives
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The antimicrobial activity of two naphthoquinone semicarbazone derivatives (Two newly synthesized compounds) have been studied by using tube — diluation and disc plate technique. The effect of those derivatives upon pathogenic microorganism iso-lated from specimen(urine iwounds,stool, swabs, throat ....etc) have been studied also in comparison with the antibiotics (amikacin,ampicillin, carbencillin, cephalothin, cefoxitin,clindamycin ,erythromycin,gentamycin,penicillin,tetracylin and tri-methoprim. It was shown that derivative(1) had more effective against micro organ-ism than derivative(11).

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Publication Date
Sun Jul 01 1990
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A New Species of Systole Walker (Hymenoptera, Eurytomidae)
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Systole merazvensis sp. n. from Iraq, is described, figuri4 and differentiated from ,other species of the genus Systok.

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Publication Date
Mon Sep 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The New Synthesis of Potassium-Exchange Zeolite A
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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Preparation and study the partial substitution of aluminum with copper on some physical properties of the compound TlSr2Ca2Cu3O8+δ
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Publication Date
Tue Jun 01 2021
Journal Name
Bulletin Of Electrical Engineering And Informatics
A new pseudorandom bits generator based on a 2D-chaotic system and diffusion property
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A remarkable correlation between chaotic systems and cryptography has been established with sensitivity to initial states, unpredictability, and complex behaviors. In one development, stages of a chaotic stream cipher are applied to a discrete chaotic dynamic system for the generation of pseudorandom bits. Some of these generators are based on 1D chaotic map and others on 2D ones. In the current study, a pseudorandom bit generator (PRBG) based on a new 2D chaotic logistic map is proposed that runs side-by-side and commences from random independent initial states. The structure of the proposed model consists of the three components of a mouse input device, the proposed 2D chaotic system, and an initial permutation (IP) table. Statist

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Publication Date
Thu Jan 31 2019
Journal Name
International Journal Of Ambient Energy
Energy generation by membraneless microfluidic fuel cell using acidic wastewater as a fuel
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A simple and novel membraneless paper-based microfluidic fuel cell was presented in this study. The occurrence of laminar flow was employed to ensure no mixing of the fuel and oxidant fluids along the bath of reaction. The acidic wastewater was used as a fuel. It was an air-breathing cell, so air and tab water were used as oxidants. Both the fuel and tab water flowed continuously under gravity. Whatman filter paper was used for preparation of the fuel cell channel and two carbon fibre electrodes were used and firmed on the edges of the cell. The performance of the cell was examined over three consecutive days. The results indicated that the present cell has the potential to generate electric power, but an extensive study is required to harv

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Publication Date
Mon Jul 01 2019
Journal Name
International Journal Of Heat And Mass Transfer
Hybrid heat transfer enhancement for latent-heat thermal energy storage systems: A review
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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
Renewable energy sources - present realities and future options
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Renewable energy sources - realities of the present and future options

    Many of the directories indicate that the global energy system begin with a period of transition from total dependence on fossil energy sources, particularly oil, Into a new era in which renewable energy sources play an important role in meeting the growing needs of energy demand. There are many factors that will contribute to the strengthening of this trend towards transformation, which also will decide how quickly this transformation of renewable energy systems effectively in the global system of energy demand.

   These factors, In brief: the size of environmental pollution and cl

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Building Engineering
Development of gravitational search algorithm model for predicting packing density of cementitious pastes
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