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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
Wed Jul 16 2025
Journal Name
Journal Of Engineering
Stratified Water-Oil-Gas Flow Through Horizontal Pipes
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Wed Jul 16 2025
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Tikrit University Journal For Rights
Legal provisions for concluding contracts through public auctions
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Mon Apr 01 2019
Journal Name
Journal Of Virology
Chloroviruses Lure Hosts through Long-Distance Chemical Signaling
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Viruses have not previously been reported to act as chemotactic/chemoattractive agents. Rather, viruses as extracellular entities are generally viewed as non-metabolically active spore-like agents that await further infection events upon collision with appropriate host cells. That a virus might actively contribute to its fate via chemotaxis and change the behavior of an organism independent of infection is unprecedented.

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Publication Date
Wed Jan 01 2025
Journal Name
Transportation Engineering
Improving asphalt concrete durability through soda lignin powder
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Lignin has emerged as a promising asphalt binder modifier due to its sustainable and renewable nature, with the potential to improve flexible pavement performance. This study investigates the use of Soda Lignin Powder (SLP), derived from Pinus wood sawdust via alkaline treatment, as an asphalt modifier to enhance mixture durability. SLP was characterized using Fourier Transformation Infrared Spectroscopy (FTIR), X-ray Diffraction (XRD), and Scanning Electron Microscopy with Energy Dispersive X-ray Analysis (SEM/EDX), revealing significant changes in its chemical structure post-extraction. These analyses showed the presence of phenolic units, including hydroxyphenyl propane, syringyl, and guaiacyl units. The morphology of SLP was identified

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Publication Date
Fri Jan 01 2021
Journal Name
Towards Implementation Of Sustainability Concepts In Developing Countries
Toward Resiliency Through Sustainable Urban Formation in Baghdad
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Publication Date
Sun Apr 30 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Spectroscopic and Biological Studies of a New Some Complexes with N-Pyridin-2-Ylmethyl-Benzene-1,2Diamine
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 N-Pyridin-2-ylmethyl-benzene-1,2-diamine (L) was prepared from the reaction of ortho amino phenyl thiol with 2 – amino methyl pyridine in mole ratio (1:1) . It was characterized by elemental analysis (C.H.N) , FT-IR , Uv – Vis , 1H , 13C-N.M.R . The complexes of the bivalent ions (Co , Ni , Cu ,Pd , Cd , Hg and Pb) and the trivalent (Cr) have been prepared and characterized too . The structural was established by elemental analysis (C.H.N) , FT-IR , Uv – Vis spectra , conductivity measurements , atomic absorption and magnetic susceptibility . The complexes showed characteristic behavior of octahedral geometry around the metal ions and the (N,N,N) ligand coordinated in tridentat mode except with Pd complexes sho

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
A Comparison between Ericson's Formulae Results and Experimental Data Using New Formulae of Single Particle Level Density
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The partial level density PLD of pre-equilibrium reactions that are described by Ericson’s formula has been studied using different formulae of single particle level density . The parameter  was used from the equidistant spacing model (ESM) model and the non- equidistant spacing model (non-ESM) and another formula of  are derived from the relation between  and level density parameter . The formulae used to derive  are the Roher formula, Egidy formula, Yukawa formula, and Thomas –Fermi formula. The partial level density results that depend on  from the Thomas-Fermi formula show a good agreement with the experimental data.

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Publication Date
Sun Sep 01 2019
Journal Name
Baghdad Science Journal
A New Method for the Isolation and Purification of Trigonelline as Hydrochloride from Trigonella foenum-graecum L.
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Separation of Trigonelline, the major alkaloid in fenugreek seeds, is difficult because the extract of these seeds usually contains Trigonelline, choline, mucilage, and steroidal saponins, in addition to some other substances. This study amis to isolate the quaternary ammonium alkaloid (Trigonelline) and choline from fenugreek seeds (Trigonella-foenum graecum L.) which have similar physiochemical properties by modifying of the classical method. Seeds were defatted and then extracted with methanol. The presence of alkaloids was detected by using Mayer's and Dragendorff's reagents. In this work, trigonilline was isolated with traces of choline by subsequent processes of purification using analytical and preparative TLC techniques.

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Publication Date
Sat Dec 11 2021
Journal Name
Engineering, Technology & Applied Science Research
The Influence of Base Layer Thickness in Flexible Pavements
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Flexible pavement design and analysis were carried out in the past with semi-experimental methods, using elastic characteristics of pavement layers. Due to the complex interferences between various layers and their time consumption, the traditional pavement analysis, and design methods were replaced with fast and powerful methods including the Finite Element Method (FEM) and the Discrete Element Method (DEM). FEM requires less computational power and is more appropriate for continuous environments. In this study, flexible pavement consisting of 5 layers (surface, binder, base, subbase, and subgrade) had been analyzed using FEM. The ABAQUS (6.14-2) software had been utilized to investigate the influence of the base layer depth on ver

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Publication Date
Sun Mar 01 2020
Journal Name
Iraqi Journal Of Physics
Studying the Impact Strength of Layered Denture Base Resin
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This paper displays the effect of uncoated and coated chopped carbon fibers with alumina Al2O3 or Tri calcium phosphate (TCP) on the impact strength of acrylic poly methyl methacrylate (PMMA) denture base resin. To improve bonding between carbon fibers and coating materials powders, the surface of carbon fibers has been treated with Para amino benzoic acid (C9H10N2O3) and poly vinyl alcohol (PVA) was also used. The morphology of the coating layers has been examined by field emission scanning electron microscope (FE-SEM). From the results, PMMA reinforced with uncoated chopped carbon fiber has high impact strength value but still have bad aesthetic.  Samples prepared b

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