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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
Thu Sep 01 2016
Journal Name
Applied Thermal Engineering
Solidification of a PCM with nanoparticles in triplex-tube thermal energy storage system
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Publication Date
Sun Aug 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Relational leadership and its effect on organizational energy (A comparative study in the Rafidain and Rashid banks)
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This research aims to test the relationship between "relational leadership as an independent variable and organizational energy as a dependent variable. The current research variables are among the recent and important variables for the development of organizations, and for the purpose of explaining the relationship and influence between the variables, a set of goals has been formulated, including providing the interested and scientific and theoretical information explaining the nature of the variables The research, and the extent to which its causes are reflected in the research sample to increase the interest of the research organization’s organization and make it more appropriate to the required performance in light of a cha

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Publication Date
Thu Nov 15 2018
Journal Name
Journal Of Mathematical Imaging And Vision
A New Hybrid form of Krawtchouk and Tchebichef Polynomials: Design and Application
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Publication Date
Sat Jan 01 2022
Journal Name
Ssrn Electronic Journal
Developing a Predictive Model and Multi-Objective Optimization of a Photovoltaic/Thermal System Based on Energy and Exergy Analysis Using Response Surface Methodology
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Publication Date
Sun Jun 01 2008
Journal Name
Baghdad Science Journal
The role of annealing temperature on the optical energy gap and Urbach energy of Se:2%Sb thin films
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The optical energy gap(Eopt) and the width of the tails of localized states in the band gap (?E) for Se:2%Sb thin films prepared by thermal co-evaporation method as a function of annealing temperature are studied in the photon energy range ( 1 to 5.4)eV.Se2%Sb film was found to be indirect transition with energy gap of (1.973,2.077, 2.096, 2.17) eV at annealing temperature (295,370,445,520)K respectively. The Eopt and ?E of Se:2%Sb films as a function of annealing temperature showed an increase in Eopt and a decrease in ?E with increasing the annealing temperature. This behavior may be related to structural defects and dangling bonds.

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Publication Date
Wed Aug 17 2022
Journal Name
Applied Sciences
Predicting Fruit’s Sweetness Using Artificial Intelligence—Case Study: Orange
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The manual classification of oranges according to their ripeness or flavor takes a long time; furthermore, the classification of ripeness or sweetness by the intensity of the fruit’s color is not uniform between fruit varieties. Sweetness and color are important factors in evaluating the fruits, the fruit’s color may affect the perception of its sweetness. This article aims to study the possibility of predicting the sweetness of orange fruits based on artificial intelligence technology by studying the relationship between the RGB values of orange fruits and the sweetness of those fruits by using the Orange data mining tool. The experiment has applied machine learning algorithms to an orange fruit image dataset and performed a co

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Publication Date
Fri Oct 01 2021
Monitoring and controlling the speed and direction of a DC motor through FPGA and comparison of FPGA for speed and performance optimization
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<span lang="EN-US">We are living in the 21<sup>st</sup> century, an era of acquiring necessity in one click. As we, all know that technology is continuously reviving to stay ahead of advancements taking place in this world of making things easier for mankind. Technology has been putting his part in introducing different projects as we have used the field programmable gate arrays (FPGAs) development board of low cost and programmable logic done by the new evolvable cyclone software is optimized for specific energy based on Altera Cyclone II (EP2C5T144) through which we can control the speed of any electronic device or any Motor Control IP product targeted for the fan and pump. Altera Cyclone FPGAs’ is a board thro

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Publication Date
Fri Dec 01 2023
Journal Name
Alexandria Engineering Journal
A new tilted aerial robotic platform: Modeling and control
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Publication Date
Thu Jan 01 2026
Journal Name
Veterinary Medicine International
Comparative Effects of Intravaginal Progesterone Sponge Durations (Short vs. Long Duration) With or Without Probiotics on Vaginal Microbiota Balance and Reproductive Performance in Black Iraqi Goats
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Intravaginal progesterone sponges have been widely utilized to synchronize estrus in goats; however, extended use may be accompanied by vaginal microbial imbalance, vaginal discharge abnormalities, and diminished reproductive performance. Intravaginal probiotics have been suggested as an alternative to antibiotics for addressing vaginal dysbiosis, but their effects across varying synchronization durations have not been thoroughly studied in goats. The current study was conducted to assess the effect of intravaginal probiotic use in association with various progesterone sponge durations on vaginal microbiota and reproductive effciency in Black Iraqi goats. Forty-four adult goats (2–5 years) were randomly assigned to four groups (n = 11) fo

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Publication Date
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preparation, Characterization, Theoretical and Biological Study of new Complexes with mannich base , 2chloro –N-5-(Piperidin -1-ylmethylthio)-1, 3, 4- Thiadiazol-2-yl)acetamide
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A new Mannich base ligand was prepared by reacting the 2-chloro.-N-(5-mercapto-1, 3, 4-thiadazol -2-yl) acetamide and Piperidine in the presence (formaldehyde) (L) ligand. A series of ligand complexes were prepared from (L) with the metal ion Co (II), Ni (II), Cu (II), Pd (II), Pt (IV), and Au (III). Various spectroscopic techniques such as C.H.N.S, FTIR, UV-VIS, , 1HNMR, 13CNMR, Magnetic moment, and molar conductivity successfully characterize the obtained compounds. The M: L ratio was determined using the molar ratio method in solution. All prepared compounds' antibacterial and antifungal activity was studied against two types of bacteria and one type of fungi at a rate of 0.02M. The standard ΔH° f and ΔEb of the ligands an

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