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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 Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Using Activated Carbon developed from Iraqi Date Palm Seeds as Permeable Reactive Barrier for Remediation of Groundwater Contaminated with Copper
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The possibility of using activated carbon developed from date palm seeds wastes as a permeable reactive barrier (PRB) to remove copper from polluted shallow groundwater was investigated. The activated carbon has been developed from date palm seeds by dehydrating methods using concentrated sulfuric acid. Batch tests were performed to characterize the equilibrium sorption properties of new activated carbon in copper-containing aqueous solutions, while the sandy soil (aquifer) was assumed to be inert. Under the studied conditions, the Langmuir isotherm model gives a better fit for the sorption data of copper by activated carbon than other models. At a pilot scale, One-dimensional column experiments were performed, and an integrated model ba

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Publication Date
Thu May 30 2024
Journal Name
Iraqi Journal Of Science
Single Nucleotide Polymorphism of Interleukin-28β Subunit Genes Predict Host Susceptibility to Hepatitis C virus (HCV) Infection among Iraqi Patients
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Hepatitis C virus (HCV) is a liver disease that affects14 million people. Feasible research was conducted for identifying the genotypes and allele frequency of some single nucleotide polymorphisms (SNPs) of the IL-28β genes and their predictive role in disease incidence in Iraqi patients. The SNPs (rs28416813, rs4803219, rs11881222, and rs8103142) of IL-28β have been associated with susceptibility to several diseases. Ninety eight (98) HCV patients were included in this research; with average age ± SE (42.28 ± 3.44) years. Also, 80 healthy people (with average age ± SE (29.40 ± 2.84) years) were included as a control group. The SNPs were detected by allele-specific PCR (polymerase chain reaction) using specific primers. The re

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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Mangrove Landscaping As An Adaptation Pattern To Reduce The Impact of Climate Change in Segara Anakan Lagoon, Cilacap Regency Indonesia
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Mangrove landscaping in the Segara Anakan Lagoon (SAL) is an adaptation pattern of mangrove ecosystems to live and grow in unstable areas. This research aimed to develop a mangrove landscape to mitigate the impacts of ocean waves, currents, and inundation due to climate change. The study was conducted in SAL and Cilacap Coast (CC) using the environmental properties and climate change data. The data obtained were analyzed using mapping and trendline analyses. The results showed that mangrove landscaping in Segara Anakan had four zones with Nypa frutican, Rhizophora styllosa, Aegiceras corniculatum, Rhizophora apiculata, Avicennia marina, Sonneratia alba identified as the best adaptation of mangrove species. Climate change give a high impa

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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Educational And Psychological Researches
Obstacles to Administrative Creativity of Female Leaders in Secondary Schools (Curriculum System) in the Northern Border Region in Saudia Arabia
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The study aimed to reveal the obstacles of administrative creativity among the leaders of secondary schools (the curriculum system) in the northern border region, which relate to the obstacles (organizational, motivational, and psychological). In addition, to identify the most important statistical differences between the responses of the members of the study sample, which attribute to the variables (educational qualification, year’s Administrative expertise). To achieve the goal of the study, the researcher used the descriptive analytical approach, and to verify the validity of the tool, it has presented to several referees and faculty members in the educational field. The validity of the internal consistency was also calculated for t

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Publication Date
Sun Mar 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Using spatial analysis techniques to Preparing maps for distribution of pollutant concentrations in Shatt al-Arab waters in November 2015
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Water has a great self-generating capacity that can neutralize the polluting interventions carried out by humans. However, if human activities continue this uncontrolled and unsustainable exploitation of this resource, this regenerating capacity shall fail and it will be jeopardized definitively. Shatt Al-Arab River in South of Iraq. It has an active role in providing water for irrigation, industry, domestic use and a commercial gateway to Iraq. in the last five years Shatt Al-Arab suffered from a rise in pollutants due to the severe decline in sewage networks, irregular networks and pesticide products, as well as the outputs of factories and companies that find their way to water sources and lead to a widespread collapse of water quality.

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Publication Date
Sat May 09 2020
Journal Name
International Journal Of Psychosocial Rehabilitation
The Role of Human Resources Strategic Management on Enhancing Talent Success Factors; Exploratory analytical research in the General Authority for Tourism
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The research aims to verify the role of the Human Resources Strategic Management (HRSM) in enhancing the strategic success factors for talent (SSFT) in the General Tourism Authority by distributing a questionnaire consisting of (36) paragraphs on an intentional sample represented by the higher departments as it reached (50) and the sample valid for testing was (44) Person and to test the relationships between the two research variables, the researchers used statistical methods represented by (Bartlett test / mean / simple regression coefficient / difference coefficient, alpha- cronbachAch, confirmatory factor Analysis ) through the statistical program (SPSS v.23 & AMOS v.23). In enhancing the factors of success for talent management in the

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Publication Date
Tue Feb 01 2022
Journal Name
Academy Of Accounting And Financial Studies Journal
THE ROLE OF THE TARGET COST SYSTEM IN ACTIVATING ENVIRONMENTAL COST MANAGEMENT AN APPLIED STUDY AT ASHOUR GENERAL CONSTRUCTIVE CONTRACT CO
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The problem of the study was to identify the possibility of benefiting from the application of the target cost system as a modern cost system to activate the environmental cost management instead of the traditional systems used in the company due to the great transformations witnessed by the business environment in all fields, which have resulted in the search for modern systems to provide more accurate and more appropriate information to reduce Costs, because accurate information makes the company have a complete vision to achieve the company’s goals. To solve this problem, the research was based on the following hypothesis (that the role of the target cost system leads to the activation of environmental cost management). Target c

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Publication Date
Thu Jan 27 2022
Journal Name
Journal Of Population Therapeutics And Clinical Pharmacology
Is adding an Oral Antibiotic with the Topical Antibiotic-Steroid Useful in Treatment of Uncomplicated Acute Otitis Externa in Immunocompetent Patients?
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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Engineering
Impact of Different H/D Ratio on Axial Gas Holdup Measured by Four-Tips Optical Fiber Probe in Slurry Bubble Column
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In wide range of chemical, petrochemical and energy processes, it is not possible to manage without slurry bubble column reactors. In this investigation, time average local gas holdup was recorded for three different height to diameter (H/D) ratios 3, 4 and 5 in 18" diameter slurry bubble column. Air-water-glass beads system was used with superficial velocity up to 0.24 m/s. the gas holdup was measured using 4-tips optical fiber probe technique. The results show that the axial gas holdup increases almost linearly with the superficial gas velocity in 0.08 m/s and levels off with a further increase of velocity. A comparison of the present data with those reported for other slurry bubble column having diameters larger than

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Publication Date
Sun Sep 27 2020
Journal Name
Iraqi National Journal Of Nursing Specialties
Effectiveness of an Instructional Program Concerning Healthy Lifestyle on Patients’ Attitudes after Percutaneous Coronary Intervention at Cardiac Centers in Baghdad City
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Abstract:

Objective: The study’s aim to evaluate the effectiveness of instructional program about healthy lifestyle on patients’ attitudes after undergoing percutaneous coronary intervention.

Methodology: Quasi-experimental design/ has been utilized for the current study starting from December 2018 to March 2020 to achieve the objectives of the study. Non-probability (purposive) sample of 60 patients was divided into intervention and control groups. Data were analyzed by the application of descriptive and inferential statistical methods.

Results: findings reported that before intervention both study and control groups demonstrated low total mean of score relat

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