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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 Dec 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The impact of supporting the pricing policy to improve the production of wheat in Iraq since 2008 through 2014
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Abstract

Despite the fact of the importance and effectiveness of supporting the pricing policy for agriculture sector in Iraq, but this policy has stopped in supporting those agriculture production needs, and it was confined to support the final product only, and supporting the strategic corps exclusively after the U.S. Invasion in 2003, but after 2008 the state has returned to support some of this policy activities through providing financial loans through the agricultural initiative campaign, with trillions of iraqi dinars without any use, also providing support to some of the agricultural production needs such as fertilizers , tractors and agricultural combines, in addition supporting the pricing policy for the

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Publication Date
Tue Dec 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Studying the Factors Effect on the Flowability of (ZnO – CuO/ Al2O3) Catalyst with Blending of Different Lubricants through Hopper
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One of the most important problems in tablet process is to control the flow of the catalyst through the hopper; Controlling the flow can be done either by changing the size of particles or added the different lubricant (stearic acid, starch, graphite) or blending of different lubricants. The study showed that we can control (increase or decrease) on the flow of the catalyst through the hopper by blending different lubricants for the constant percentage. The flow increasing when particles size (0.6 mm) and then decrease with or without lubricants, no effect on flow when particles size lower than (0.2 mm) with use that lubricants, and good flow on (0.4 mm) when use stearic acid and starch.

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Publication Date
Tue Dec 22 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Capability of The Iraqi Banking Sector of Commitment to Implementing the Act: (FATCA)Through The Specialized Computerized Program
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The Foreign Account Tax Compliance Act (FATCA) basically targets US citizens’ accounts hold at foreign banks and financial institutions blush, seems and non-financial sector by the Act:( retirement plan companies, investment funds, hedge funds and family investment companies.)

The non Compliance of Foreign of financial institutions act will lead to financial looses and harm regarding reputation, especially for the countries that rely on foreign relations in their financial and banking activities, in addition to deducting 30 % of their total incomes and sales coming from the USA. These institutions can avoid it by entering into agreement with the Internal Revenue Service's to be foreign financial institutions complied with the a

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Publication Date
Wed Mar 03 2021
Journal Name
International Journal Of Pharmaceutical Research
Complexes ofCo(ll),Cu(||),Ni(||),pt(|| ),and pd(||) with N3O-chelating Ligand Incorporating Azo and Shiff Base Moieties ;synthesis, spectroscopic ,Thermal Decomposition Theoretical
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Complexes ofCo(ll),Cu(||),Ni(||),pt(|| ),and pd(||) with N3O-chelating Ligand Incorporating Azo and Shiff Base Moieties ;synthesis, spectroscopic ,Thermal Decomposition Theoretical

Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
new Estimator of the parameter of negative exponential
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the main of this paper is to give a comprehensive presentation of estimating methods namely maximum likelihood bayes and proposed methods for the parameter

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Publication Date
Fri Sep 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Removal of Ciprofloxacin Antibiotic from Synthesized Aqueous Solution Using Three Different Metals Nanoparticles Synthesized Through the Green Method
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This study investigates the possibility of removing ciprofloxacin (CIP) using three types of adsorbent based on green-prepared iron nanoparticles (Fe.NPs), copper nanoparticles (Cu. NPS), and silver nanoparticles (Ag. NPS) from synthesized aqueous solution. They were characterized using different analysis methods. According to the characterization findings, each prepared NPs has the shape of a sphere and with ranges in sizes from of 85, 47, and 32 nanometers and a surface area of 2.1913, 1.6562, and 1.2387 m2/g for Fe.NPs, Cu.NPs and Ag.NPs, respectively. The effects of various parameters such as pH, initial CIP concentration, temperature, NPs dosage, and time on CIP removal were investigated through batch experiments. The res

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Publication Date
Fri Apr 21 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Modified x-ray analysis size strain plot method to determine the lattice stress and strain energy density of calcium titan oxide (CaTiO3) nanoparticles
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In this research, the size strain plot method was used to estimate the particle size and lattice strain of CaTiO3 nanoparticles. The SSP method was developed to calculate new variables, namely stress, and strain energy, and the results were crystallite size (44.7181794 nm) lattice strain (0.001211), This method has been modified to calculate new variables such as stress and its value (184.3046308X10-3Mpa) and strain energy and its value (1.115833287X10-6 KJm-3).

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Publication Date
Mon Jun 04 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and antimicrobial evaluation with DFT study for new thiazole derivatives
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Two compounds,[2-amino-4-(4-nitro phenyl) 1,3-thiazole],(4) and [2-amino-4-(4-bromo phenyl) 1,3-thiazole],(5), were synthesized by refluxing thiourea (1) with each of  para-ntiro and para-bomophanacyl bromides(2) and (3) respectively, in absolute methanol. Then, by reaction of [5] with 3,5-dinitrobenzoyl chloride in dimethylformamide (DMF) yielded  (6) .On the other hand, reaction of (4) with chloroacetyl chloride in dry benzene afforded (7), which is  upon treatment with thiourea in absolute methanol, af

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Publication Date
Fri Aug 01 2014
Journal Name
International Journal Of Engineering And Innovative Technology (ijeit)
New Predictive Block Matching Searching Algorithms and Hybrid Predictive Search System
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In this paper, two new simple, fast and efficient block matching algorithms are introduced, both methods begins blocks matching process from the image center block and moves across the blocks toward image boundaries. With each block, its motion vector is initialized using linear prediction that depending on the motion vectors of its neighbor blocks that are already scanned and their motion vectors are assessed. Also, a hybrid mechanism is introduced, it depends on mixing the proposed two predictive mechanisms with Exhaustive Search (ES) mechanism in order to gain matching accuracy near or similar to ES but with Search Time ST less than 80% of the ES. Also, it offers more control capability to reduce the search errors. The experimental tests

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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization, Antibacterial study and Efficiency of Inhibition of New di-β-enaminone Ligand and its Complexes
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Abstract<p>The new ligand [3,3’-(1,2-phenylenebis(azanediyl))bis(5,5-dimethylcyclohex-2-en-1-one)] (L) derived from 5,5-Dimethylcyclohexane-1,3-dione with 1,2-phenylenediamine was used to prepare a new chain of metal complexes of Mn(ii), Co(ii), Ni(ii), Cu(ii), Cd(ii) and Zn(ii) by inclusive formula [M(L)]Cl2. Characterized compounds on the basis of <sup>1</sup>H, <sup>13</sup>CNMR (for ligand (L)), FT-IR and U.V spectrum, melting point, molar conduct, %C, %H and %N, the percentage of the metal in complexes %M, Magnetic susceptibility, thermal studies (TGA), while its corrosion inhibition for (plain steel) in tap water is studied by weight loss. These measurements proved th</p> ... Show More
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