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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 Oct 03 2024
Journal Name
Applied Organometallic Chemistry
Synthesis, Characterization, Molecular Docking, Cytotoxicity, and Antimicrobial Activity of Schiff Base Ligand and Its Metal Complexes
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ABSTRACT<p>A Schiff base ligand (L) was synthesized via condensation of <italic>N</italic>‐(1‐naphthyl)ethylenediamine dihydrochloride with phthalaldehyde. The ligand was characterized by FT‐IR, UV–Vis, <sup>1</sup>H NMR, mass spectrometry, and elemental analysis (C, H, N). Five metal complexes (Co(II), Ni(II), Cu(II), Zn(II), and Cd(II)) were prepared with the ligand in a 1:1 (M:L) ratio using an aqueous ethanol solution. The complexes were characterized by FT‐IR, UV–Vis, mass spectrometry, and elemental analysis (C, H, N). Additionally, <sup>1</sup>H NMR spectroscopy was employed for Cd(II) complex. Antimicrobial activity of the ligand and its metal complexes against </p> ... Show More
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Publication Date
Sat Jan 01 2022
Journal Name
International Journal Of Wireless And Ad Hoc Communication
Energy Aware Scheme for Underwater Wireless Sensor Networks
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The development of wireless sensor networks (WSNs) in the underwater environment leads to underwater WSN (UWSN). It has severe impact over the research field due to its extensive and real-time applications. However effective execution of underwater WSNs undergoes several problems. The main concern in the UWSN is sensor nodes’ energy depletion issue. Energy saving and maintaining quality of service (QoS) becomes highly essential for UWASN because of necessity of QoS application and confined sensor nodes (SNs). To overcome this problem, numerous prevailing methods like adaptive data forwarding techniques, QoS-based congestion control approaches, and various methods have been devised with maximum throughput and minimum network lifesp

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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
Magnetic Deflection Coefficient Investigation for Low Energy Particles
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In this research we solved numerically Boltzmann transport equation in order to calculate the transport parameters, such as, drift velocity, W, D/? (ratio of diffusion coefficient to the mobility) and momentum transfer collision frequency ?m, for purpose of determination of magnetic drift velocity WM and magnetic deflection coefficient ? for low energy electrons, that moves in the electric field E, crossed with magnetic field B, i.e; E×B, in the nitrogen, Argon, Helium and it's gases mixtures as a function of: E/N (ratio of electric field strength to the number density of gas), E/P300 (ratio of electric field strength to the gas pressure) and D/? which covered a different ranges for E/P300 at temperatures 300°k (Kelvin). The results show

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Publication Date
Sat Jan 01 2022
Journal Name
International Journal Of Wireless And Ad Hoc Communication
Energy Aware Scheme for Underwater Wireless Sensor Networks
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The development of wireless sensor networks (WSNs) in the underwater environment leads to underwater WSN (UWSN). It has severe impact over the research field due to its extensive and real-time applications. However effective execution of underwater WSNs undergoes several problems. The main concern in the UWSN is sensor nodes’ energy depletion issue. Energy saving and maintaining quality of service (QoS) becomes highly essential for UWASN because of necessity of QoS application and confined sensor nodes (SNs). To overcome this problem, numerous prevailing methods like adaptive data forwarding techniques, QoS-based congestion control approaches, and various methods have been devised with maximum throughput and minimum network lifesp

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Energy Savings in Thermal Insulations for Sustainable Buildings
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Energy use is second to staffing in building operating costs. Sustainable technology in the energy sector is based on utilizing renewable sources of energy such as solar, wind, glazing systems, insulation. Other areas of focus include heating, ventilation and air conditioning; novel materials and construction methods; improved sensors and monitoring systems; and advanced simulation tools that can help building designers make more energy efficient choices. The objective of this research is studying the effect of insulations on energy consumption of buildings in Iraq and identifying the amount of energy savings from application th

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Publication Date
Sun Jan 01 2017
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Biological Studies of a New Some Complexes with N-Pyridin-2-Ylmethyl-Benzene-1, 2Diamine
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Publication Date
Sun Jan 01 2017
Journal Name
Lecture Notes In Computer Science
Constrained Differential Evolution for Cost and Energy Efficiency Optimization in 5G Wireless Networks
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The majority of real-world problems involve not only finding the optimal solution, but also this solution must satisfy one or more constraints. Differential evolution (DE) algorithm with constraints handling has been proposed to solve one of the most fundamental problems in cellular network design. This proposed method has been applied to solve the radio network planning (RNP) in the forthcoming 5G Long Term Evolution (5G LTE) wireless cellular network, that satisfies both deployment cost and energy savings by reducing the number of deployed micro base stations (BSs) in an area of interest. Practically, this has been implemented using constrained strategy that must guarantee good coverage for the users as well. Three differential evolution

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Publication Date
Wed May 14 2025
Journal Name
Reproductive Biology And Endocrinology
The aryl hydrocarbon receptor: a new frontier in male reproductive system
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Background: The aryl hydrocarbon receptor (AhR) is a ligand-activated transcription factor historically recognized for its role in the regulation of toxicity mediated by environmental chemicals. Recent research points to AhR's critical participation in male reproductive physiology, particularly in spermatogenesis, hormone signaling, and the maintenance of sperm quality. Both endogenous ligands (e.g., dietary and gut microbiota-derived metabolites) and exogenous pollutants (e.g., dioxins and benzo-α-pyrene) influence AhR-mediated pathways, making it a key link between environmental exposures and male fertility. Results: This review highlights AhR's influence on the male reproductive system, emphasizing the role of endogenous AhR ligands an

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Publication Date
Sun Dec 01 2019
Journal Name
Applied Soft Computing
A new evolutionary multi-objective community mining algorithm for signed networks
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Publication Date
Tue Oct 29 2019
Journal Name
5th International Turkic World Conference On Chemical Sciences And Technologies
New Functionalized MWCNT- Functionalized GO Nanocomposite with a High Dielectric Constant
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In this study, we introduce new a nanocomposite of functionalize graphene oxide FGO and functionalize multi wall carbon nanotube (F-MWCNT-FGO).The formation of nanocomposite was confirmed by FT-IR ,XRD and SEM. The magnitude of the dielectric permittivity of the (F-MWCNT-FGO) nanocomposite appears to be very high in the low frequency range and show a unique negative permittivity at frequencies range from 400 Hz to 4000Hz. The ac conductivity of nanocomposite reaches 23.8 S.m-1 at 100Hz.

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