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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
Mon Dec 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Thermal Conductivity Characteristics of Polymer composites Based on Polyethylene Wastes Filled with Post-Industry Wood Wastes
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Publication Date
Sat Feb 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Evaluation the performance efficiency of the Public Manufacturing Sector in Iraq for the Period (2000-2009)
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The industrial production sector has an important role in the national economy of the advanced countries as well as the developing ones to get higher levels for their economy . We in Iraq , just like most of the develpoing countries , our economy still suffers of great shortage in this active sector in spite of the repeated statements about the desire of activating the contribution of this sector in the national economy . The industrial sector in Iraq suffers in general of many problems , especially the public industrial sector (manufacturing) . These problems have been  existed because of the unnatural conditions that Iraq has passed during the previous decades especially in the political and security sides . which reflecte

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Publication Date
Sun Dec 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Free Vibration Analysis of Laminated Composite Plates with General Boundary Elastic Supports Under Initial Thermal Load
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Free vibration behavior was developed under the ratio of critical buckling temperature of laminated composite thin plates with the general elastic boundary condition. The equations of motion were found based on classical laminated plate theory (CLPT) while the solution functions consists of trigonometric function and a continuous function that is added to guarantee the sufficient smoother of the so-named remaining displacement function at the boundaries, in this research, a modified Fourier series were used, a generalized procedure solution was developed using Ritz method combined with the imaginary spring technique. The influences of many design parameters such as angles of layers, aspect ratio, thickness ratio, and ratio of initial in-

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Publication Date
Wed Jul 01 2015
Journal Name
Journal Of Engineering
Optimal Location of Static Synchronous Compensator (STATCOM) for IEEE 5-Bus Standard System Using Genetic Algorithm
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Heuristic approaches are traditionally applied to find the optimal size and optimal location of Flexible AC Transmission Systems (FACTS) devices in power systems. Genetic Algorithm (GA) technique has been applied to solve power engineering optimization problems giving better results than classical methods. This paper shows the application of GA for optimal sizing and allocation of a Static Compensator (STATCOM) in a power system. STATCOM devices used to increase transmission systems capacity and enhance voltage stability by regulate the voltages at its terminal by controlling the amount of reactive power injected into or absorbed from the power system. IEEE 5-bus standard system is used as an example to illustrate the te

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Publication Date
Tue Oct 23 2018
Journal Name
Journal Of Economics And Administrative Sciences
The Effect of Dividend Policy on Earnings Quality in The Companies listed in Iraq Stock Exchange
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The dividends is one of difficult and important decisions taken by the administration in the economic units, because this decision has a direct impact on the investor and economic unit, so the main objective of any investor is achieve earnings, as well as information borne by dividends about the earnings quality of the economic unit and the level and efficiency of management to achieving earnings.

The research aims at explaining the effect of the dividends policy on the earnings quality in the companies listed in the Iraq Stock Exchange. The Miller model was used to measu

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Publication Date
Mon Mar 25 2019
Journal Name
Al-academy
Working of the Secondary Event Structure in Embodying the Film Unity: ماهر مجيد ابراهيم - شروق مالك
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The topic of the working of the secondary event structure in the embodiment of the film unity is related to the ability to produce a film of controlled events that strengthen each other. The researchers divided the subject topic into an introduction and two sections, as follows: The first section is the event and the action in drama construction wherein the relationship of the dramatic act with the events in general and the secondary event in particular were studied as it has a relationship in a synergistic building of the film unity.

The second section was the patterns of the secondary event in the film wherein the researchers dealt with the patterns, types and functions

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Risks assessment for the retrieval of radioactive waste from the old Russian cemetery Al -Tuwaitha site
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In this work the radioactive wastes in the Old Russian
Cemetery Al -Tuwaitha site were classified according to risks for
workers who are involved in the retrieval process. The exposure
assessment results expressed as estimates of radionuclide intakes by
inhalation and ingestion, exposure rates and duration for external
exposure pathways, and committed effective dose equivalents to
individuals from all relevant radionuclides and pathways. Results
showed the presence of natural radionuclides Ra-226, Th-234 and K-
40, as well as the produced radionuclide Cs-137 and Eu-152 in the
cemetery wells. The absorbed doses from the waste were classified to
two categories; exempt waste and low level waste according to

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
The impact of strategic leadership skills on effective environmental management according to the (VUCA Prime) model
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Purpose: clarify the integrative relationship of strategic leadership skills and effective management and the role of those skills combined or individually in achieving effective management.

Research design: The researchers used the quantitative method by surveying a class sample from the heads of the executive departments in a group of Iraqi private banks, consisting of (106) individuals according to the (VUCA Prime) methodology for effective management and the ten skills model for Johansen. The questionnaire was analyzed using a model of the structural equation.

Findings: The most prominent results of the research were the presence of a weak ro

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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Incidence of intestinal parasitic infections among random samples at Al- Aziziyah hospital in Wasit province/Iraq
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     The study is designed to identify intestinal parasitic infections examined at Al-Aziziyah Hospital in Wasit Governorate in Iraq. In this study, a total of (460) internal and external patients were monitored for intestinal parasitic infections. All stool samples were analyzed by the direct method (microscopic exam.) to discover the trophozoite stages and cyst stages for intestinal protozoan parasites. The most incidence parasites in different sex, area residence and different age groups. Out of (460) patient sample were infected with 217 at a percentage of (47.17%), 101(46.5%) were for males and 116 (53.5%) were for females. It was found that the numbers and percentages of a single (one

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Engineering
Compensation of the Nonlinear Power Amplifier by Using SCPWL Predistorter with Genetic Algorithm in OFDM technique
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The High Power Amplifiers (HPAs), which are used in wireless communication, are distinctly characterized by nonlinear properties. The linearity of the HPA can be accomplished by retreating an HPA to put it in a linear region on account of power performance loss. Meanwhile the Orthogonal Frequency Division Multiplex signal is very rough. Therefore, it will be required a large undo to the linear action area that leads to a vital loss in power efficiency. Thereby, back-off is not a positive solution. A Simplicial Canonical Piecewise-Linear (SCPWL) model based digital predistorters are widely employed to compensating the nonlinear distortion that introduced by a HPA component in OFDM technology. In this paper, the genetic al

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