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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
Sat Oct 14 2023
Journal Name
Environmental Monitoring And Assessment
The technique of arsenic elimination from contaminated soil with enhanced conditions by electro-kinetic remediation
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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The Utilization of Arabic Calligraphy to Inspire Modern Arabic Type Designs: ربا حسن أبو حسنة
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Arabic calligraphy is one of the greatest achievements of Islamic art. The visual form of Arabic calligraphy is the primary means of presenting ideas and messages for expressive communication in Arabic typefaces. Emerging computer technology with calligraphy is essential for effective visual designs; however, traditional typefaces are insufficient in number and quality to fulfill the requirements of the current Saudi industry. Thus, this research investigates the processes followed by graphic designers to create modern Arabic type designs inspired by Arabic calligraphy, and presents the characteristics of Arabic calligraphy. The research implemented a mixed experimental and descriptive method, exploring 10 typefaces designed by professio

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Publication Date
Thu Nov 07 2024
Journal Name
Journal Of Ecological Engineering
Microwave assisted production of biodiesel using CaO nano-catalyst produced from mango fallen leaves extract
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Publication Date
Wed Sep 01 2021
Journal Name
Journal Of Engineering
The Effect of Adding High-Density Polyethylene Polymer on the Engineering Characteristics for Sandy Soil
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The loose sand is subject to large settlement when it is exposed to high stresses. This settlement is due to the nature of the high drainage of sand, which displays foundations and constructions to a large danger. The densification of loose sandy soils is required to provide sufficient bearing capacity for the structures. Thus soil stabilization is used to avoid failure in the facilities. Traditional methods of stabilized sandy soil such as fly ash, bituminous, and cement often require an extended curing period. The use of polymers to stabilize sandy soils is more extensive nowadays because it does not require a long curing time in addition to being chemically stable. In this study, the effect of adding different percent

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Publication Date
Sat Jun 01 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Measuring the Performance of IT Governance According to COBIT5 Framework by Using the Balanced Scorecard
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The research aims to clarify the COBIT5 framework for IT governance and to develop of a criterion based on Balanced Scorecard that contributes in measuring the performance of IT governance. To achieve these goals, the researchers adopted the deductive approach in the design of balanced scorecard to measure the IT governance at the Bank of Baghdad that was chosen because it relied heavily on IT.

The research has reached a number of conclusions, the most important of which is that the performance of IT department in the Bank of Baghdad falls within the good level that requires constant monitoring, the most committed items of Balanced Scorecard by the Bank were customer, internal operation, growth and finally the financial item; IT

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Publication Date
Sat Sep 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
Early impact of fixed orthodontic therapy on gingival health status in relation to weight status
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Background: fixed orthodontic appliances deleterious influence on gingival health is well documented. Association between weight status and gingival health is presented in many studies. This study aimed to evaluate how early the impact of fixed orthodontic therapy on patients` gingival health, and if there are differences of that impact among different weight status groups. Materials and Methods: Sample consisted of 54 patients (25 males, 29 females; age limits are 16 -18 years) going under the course of treatment with fixed orthodontic appliance. Patients were categorized according to their Body Mass Index (BMI) into 3 weight status groups considering WHO charts in 2007 (underweight, normal weight, overweight and obese), then determinat

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Publication Date
Mon Oct 05 2015
Journal Name
Journal Of Natural Sciences Research
Immunomodulatory of Cordia myxa (L.) aqueous extract fruit in immunized mice with hydatid cyst fluid
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Human cystic echinococcosis caused by Echinococcus granulosus is one of most important and widespreadparasitic zoonoses in the world. The present study was aimed to identify the immunomodulatory activity ofaqueous extract of Cordia myxa fruit since this plant considers one of medically important plants, which is widely used for treatment of numerous diseases, that correlate with the effectiveness of immunized by hydatid cyst fluid antigen HCFAg. Forty Balb/c mice were divided into equal groups, first group was immunized with HCFAg, the second group was treated with aqueous extract of C. muxa fruit, the third group was immunized and treated, the fourth group was as a control. Delayed type hypersensitivity (DTH), Mitotic index (MI) and histop

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Publication Date
Mon Jun 15 2020
Journal Name
Al-academy
Fashions Between Form & Content In Shows of School Drama: محمود جباري حافظ -خــــــالد عبـــــاس شـــــايع
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Shows of school drama are consisted of visual elements ( Actor (Student ) , ( Fashions , Decoration , Lighting , Make Up , Accessories ) for these elements have privacy being penetrate inside education institutions ( School ) , besides to property of thought direction , teaching for school drama generally , from among these elements are fashions with their designs , colors and various shapes which address student directly by visual . They affect on him as form or content pursuant to movements or design tackles which are made under directive settings and aims of school drama show wholly . Accordingly , this current study presented question for problem of research . Which it is what is relation between form and content for drama fashions t

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Publication Date
Mon Dec 03 2012
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Effect of Window Size Changing on Satellite Image Segmentation Using 2D Fast Otsu Method
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Publication Date
Thu Oct 15 2015
Journal Name
International Journal Of Computer Applications
Experimental Investigation for Small Horizontal Portable Wind Turbine of Different Blades Profiles under Laboratory Conditions
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Experimental investigation for small horizontal portable wind turbine (SHPWT) of NACA-44, BP-44, and NACA-63, BP-63 profiles under laboratory conditions at different wind velocity range of (3.7-5.8 m/s) achieved in present work. Experimental data tabulated for 2, 3, 4, and 6- bladed rotor of both profiles within range of blade pitch angles . A mathematical model formulated and computer Code for MATLAB software developed. The least-squares regression is used to fit experimental data. As the majority of previous works have been presented for large scale wind turbines, the aims were to present the performance of (SHPWT) and also to make a comparisons between both profiles to conclude which is the best performance. The overall efficiency and el

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