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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 Apr 06 2022
Journal Name
Neuroquantology
Theoretical Study of Photons Spectra around High Energy of Quark-antiquark Using QCD Theory
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In this paper, we study and investigate the quark anti-quark interaction mechanism through the annihilation process. The production of photons in association with interaction quark and gluon in the annihilation process. We investigate the effect of critical temperature, strength coupling and photons energy in terms of the quantum chromodynamics model theory framework. We find that the use of large critical temperature Tc =134 allows us to dramatically increase the strength coupling of quarks interaction. Its sensitivity to decreasing in photons rate with respect to strength coupling estimates. We also discuss the effect of photons energy on the rate of the photon , such as energies in range (1.5 to 5 GeV).The photons rate increases

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Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Studying of the Amount of Energy Required to Operate the Nursery Tray Planting Machine
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Abstract<p>A study was conducted at the University of Baghdad-College of Agricultural Engineering Sciences - Department of Agricultural Machinery and Equipment for the agricultural season 2023 with the aim of designing, manufacturing and testing a machine used to planting agricultural nursery tray with different types of vegetable or horticultural seeds or forest seeds of various forms, and using different agricultural media where they are conducted The planting process is by pulling the seeds with a negative pressure vacuum system, and then they are feding to the dishes in their right place to complete the planting process. The study included three factors: The speed of the main belt in three l</p> ... Show More
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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
The Effect of technical innovation on the human resources management ambidexterity through job emededdness
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The current research aims to validate the Effect of technical innovation on human resources management ambidexterity through job embeddedness. The current research was done in  Al-Etihad Food Industries Co. Ltd. And within the industrial environment, the research was designed according to the descriptive research. And to achieve the main goal of the research above, the researcher used the questionnaire as a key instrument to collect data through the views of a sample of managers, and employees at the senior, middle and executive management level. The research sample reached (107) individuals, the data were analysed using the statistical packages (SPSS v. 26) and ( SMART PLS v 3. 3. 8) the group of statistical

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Publication Date
Tue Jan 01 2019
Journal Name
Opcion
Enhancing Islamic Concepts through English Children's Lit-erature: Al- Ibtila, The Test of Patience
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Publication Date
Sun Apr 07 2013
Journal Name
Journal Of Educational And Psychological Researches
Effectiveness of enrichment activities through using software program for second graders in Conversation article
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Today we are witnessing huge scientific and technical progress so we need more skills and methods of thinking that needs to be acquired by the teacher, as the importance of computers in education  there are  many teachers  suffering  of the difficulty in teaching for pupils . researchers tried to  find a good suitable way with the technological  interests for now which represent by  computer design software and the introduction of enrichment activities in the curriculum because it is one of a contemporary trends for the development of the Arabic language with various levels of education and knowing if this program has negative or positive impact.

So&nbsp

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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Physics
Laser wavelength and energy effect on optical and structure properties for nano titanium oxide prepared by pulsed laser deposit
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Nano TiO2 thin films on glass substrates were prepared at a constant temperature of (373 K) and base vacuum (10-3 mbar), by pulsed laser deposition (PLD) using Nd:YAG laser at 1064 nm wavelength. The effects of different laser energies between (700-1000)mJ on the properties of TiO2 films was investigated. TiO2 thin films were characterized by X-ray diffraction (XRD) measurements have shown that the polycrystalline TiO2 prepared at laser energy 1000 mJ. Preparation also includes optical transmittance and absorption measurements as well as measuring the uniformity of the surface of these films. Optimum parameters have been identified for the growth of high-quality TiO2 films

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Publication Date
Sun Jan 01 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Scienc
Synthesis, Spectral and Bacterial Studies of Mixed Ligand Complexes of Schiff Base Derived from Methyldopa and Anthranilic Acid with Some Metal Ions
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Bidentate Schiff base ligand 3-(3,4-Dihydroxy-phenyl)-2-[(4-dimethylamino-benzylidene)-amino]-2-methyl-propionic acid was prepared and characterized by spectroscopic techniques studies and elemental analysis. The Cd(II), Ni(II), Cu(II), Co(II), Cr(III),and Fe(III) of mixed-ligand complexes were structural explicate through Moler conductance , [FT-IR, UV-Vis & AAS], chloride contents, , and magnetic susceptibility measurements. Octahedral geometries have been suggested for all complexes. The Schiff base and its complexes were tested against various bacterial species, two of {gram(G+) and gram(G-)} were shown weak to good activity against all bacteria.

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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
Preparation, spectral characterization, structural study, and evaluation of antibacterial activity of Schiff base complexes for VOII, CrIII, MnII, ZnII,CdII and CeIII
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A new series of metal ions complexes of VO(II), Cr(III), Mn(II), Zn(II), Cd(II) and Ce(III) have been synthesized from the Schiff bases (4-chlorobenzylidene)-urea amine (L1) and (4-bromobenzylidene)-urea amine (L2). Structural features were obtained from their elemental microanalyses, magnetic susceptibility, molar conductance, FT-IR, UV–Vis, LC-Mass and 1HNMR spectral studies. The UV–Vis, magnetic susceptibility and molar conductance data of the complexes suggest a tetrahedral geometry around the central metal ion except, VOII complexes that has square pyramidal geometry, but CrIII and CeIII octahedral geometry. The biological activity for the ligand (L1) and its Vanadium and Cadmium complexes were studied. Structural geometries of com

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Publication Date
Sun Jul 27 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of transverse and tensile bond strength of repaired nylon denture base material by heat, cold and visible light cure acrylic resin
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Background: Denture fracture is one of the most common problems encountered by the patients and prosthodontists. The objective of present study was to evaluate the transverse strength of nylon denture base resin repaired by using conventional heat polymerized, autopolymerized and visible light cure {VLC} resins, surface treatment that used for repair and adjustment of insufficient nylon denture bases and in case of addition of artificial teeth. As these corrective procedures are common chair side procedures in dental clinic. Materials and methods: One hundred twenty nylon specimens were prepared by using metal patterns with dimension of (65x10x2.5 mm) length, width, and thickness respectively for transverse strength test while for tensile b

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Publication Date
Fri Jun 28 2024
Journal Name
Curr Pharm Des
Synthesis, Characterization, and Antimicrobial Evaluation of Schiff base-mixed Ligand Complexes with Divalent Metal Ions Derived from Amoxicillin and Vanillin/Nicotinamide
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