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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
Journal Of Medicinal And Chemical Sciences
Synthesis, Characterization and Thermal Study of Some New Metal Ions Complexes with a New Azo 2-((2-(1H-Indol-2- yl)ethyl)diazinyl)-5-aminophenol
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This research includes the preparation of a new azo 2-((2-(1H-indol-2- yl)ethyl)diazinyl)-5-aminophenol, in which the diazonium salt of 2(1H– Indole–3yl)- ethylamine reacts with a compound 3-aminophenol, and complexes have been prepared with the ions of Ni (II), Pd(II), Pt(IV), and Au(III). The characteristics of compounds include F.A.A, (C. H .N and O), 1H & 13C-NMR, IR, LC-Mass , UV-Vis spectral, DSC/TGA curve, the measurements of magnetic, and molar conductance. Each complex has an amount of [1:1] [M:L] and does not contain electrolytes. Based on the obtained results, molecular structural and geometry have been octahedral geometry suggest of Pt(IV) complex and tetrahedral of Ni (II)complex, the square planar of both Pd(II) and Au(III

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Publication Date
Sun Dec 07 2008
Journal Name
Baghdad Science Journal
New Method for Determination of Molybdenum(VI) through Flow Injection Analysis Via the Consumption of Liberated Oxygen from Reaction System Ammonia-Hydrogen peroxide-Molybdenum(VI) in the Presence of Pyrogallol
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This piece of research work aims to study one of the most difficult reaction and determination due to continuous and rapid variation of reaction products and the reactants. As molybdenum (VI) aid in the decomposition of hydrogen peroxide in alkaline medium of ammomia, thus means a continuous liberation of oxygen which cuases and in a continuous manner a distraction in the measurement process. On this basis pyrogallol was used to absorbe all liberated oxygen and the result is an a clean undisturbed signals. Molybdenum (VI) was determined in the range of 4-100 ?g.ml-1 with percentage linearity of 99.8% or (4-300 ?g.ml-1 with 94.4%) while L.O.D. was 3.5 ?g.ml-1. Interferring ions (cations and anions) were studied and their main effect was red

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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Examining how PMMA and polyamide denture base materials' physical characteristics are affected by electrolyzed water used as a denture cleaner
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Denture cleansing is an essential step that can stop cross‑contamination and adds to the health of the patient, denture durability, and the general quality of life. A disinfection technique must be practical and devoid of damaging effects on the material's properties used to construct the denture base. The main aim of this study is to evaluate the effect of three concentrations of electrolyzed water denture cleanser on heat cure acrylic and polyamide after immersion in electrolyzed water. The evaluation is based on their efficacy on surface hardness, wettability, and color stability compared with one submerged in distilled water as a control group. The method consists of eighty samples of heat-cured acrylic and polyamide material.

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Publication Date
Wed Jul 30 2025
Journal Name
Iraqi Journal Of Science
Synthesis, Spectral Characterization, DNA Cleavage, and Antioxidant Properties of Metal Complexes with a Novel Schiff Base Ligand Derived from 4-Chlorobenzoic Acid
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A novel Schiff base ligand (DBC) synthesized from 4-chlorobenzoic acid, along with its Cu (II) and Co (II) complexes, was prepared and characterized using FT-IR, 1H and 13C-NMR, UV-Vis spectroscopy, as well as magnetic and conductivity measurements. Based on this, a tetrahedral structure of [M(DBC)Cl2] was proposed for the complexes. Antioxidant activity of the compounds was assessed and compared to ascorbic acid, revealing that the copper complex exhibited superior antioxidant properties compared to the cobalt complex and the ligand. Furthermore, the antibiofilm potential of the copper and cobalt complexes was assessed against five clinically relevant bacterial species (P.aeruginosa, E.coli, K.pneumoniae, S.aureus and S.typhi) usin

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Publication Date
Tue Sep 08 2015
Journal Name
International Journal Of Advanced Multidisciplinary Research
Machinery Unit Energy Requirement and Fuel Consumption Tractor in Operation Tillage
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The study was carried out at field agriculture in Baghdad–Iraq in 2015. For purpose evaluated the performance the selected implements tillage, suitable tire pressure and speed tractor under silt clay loam to measured Effective field capacity, Actual Time for plowing One Donam ( hr), Appearance Tillage ( number of clods > 10 cm), Fuel consumption measure in two unit (L/Donam and L/hr) and Machinery Unit Energy Requirement ( kw.hr / Donam). Split – split plot design under randomized complete block design with three replications using Least Significant Design 5 % was used. Three factor used in this experiment included Two types of plows included Chisel and Disk plows which represented main plot, Three Tires Inflation Pressure was second fa

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Publication Date
Wed Oct 01 2025
Journal Name
Results In Engineering
Advances in Piezoelectric Energy Harvesting: Materials, Configurations, and Power Optimisation Strategies
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Publication Date
Thu Feb 28 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Using the Financial Analysis of Financial Information Published in the financial Statements for Predicting Stocks returns of Services and Insurance Sectors
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The aim of this study was to identify the rate of return of the stock through the financial information disclosed by the financial statements of companies both services and insurance included in Iraqi market for securities . The study used a descriptive statistical methods and the correlation matrix for the independent factors , in addition to a regression model for data  analysis and hypothesis . Model included a number of independent variables , which was measured in the size of company (sales or revenue) , and the leverage , in addition to the structure of assets and the book value of owners'  equity in the company , as well as the general price index .Based on the data of (11)companies and for three years, showed the result

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Publication Date
Fri Oct 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Renewable energy between limited use and treatment of the electricity crisis in Iraq
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The electric energy is one of the most important renewable energies used in the world as it is the main source for sustainable development and economic development through its use in (production, transport and distribution), and in Iraq, the electric power sector has suffered from many problems and obstacles, as providing electric current is one of the most prominent difficulties and challenges That successive governments and residents have faced since the early nineties of the last century and are still ongoing, and that Iraq has all the climatic conditions for developing the work of the electricity system from renewable energies such as solar and hydroelectric energy, as well as gas fields that have become a Basic pillar of pow

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Publication Date
Sun Sep 30 2018
Journal Name
Journal Of Theoretical And Applied Information Technology
FINGERPRINTS MATCHING USING THE ENERGY AND LOW ORDER MOMENT OF HAAR WAVELET SUBBANDS
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Fingerprint recognition is one among oldest procedures of identification. An important step in automatic fingerprint matching is to mechanically and dependably extract features. The quality of the input fingerprint image has a major impact on the performance of a feature extraction algorithm. The target of this paper is to present a fingerprint recognition technique that utilizes local features for fingerprint representation and matching. The adopted local features have determined: (i) the energy of Haar wavelet subbands, (ii) the normalized of Haar wavelet subbands. Experiments have been made on three completely different sets of features which are used when partitioning the fingerprint into overlapped blocks. Experiments are conducted on

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Publication Date
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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