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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 May 01 2024
Journal Name
Journal Of Madenat Alelem College
Study 1,4- Naphthoquinone Derivative and Biological Activity: A Review
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In this work, we focused on studying 1,4-naphthoquinones and their derivatives, and knowing the methods of preparing them using different auxiliary agents and forming derivatives containing heterocyclic rings, active groups and saturated rings containing heterogeneous elements . In addition, due to their strong antibacterial, antifungal and anticancer activity, 1,4-naphthoquinone compounds biological importance and are considered a source of various pharmaceutical compounds.

Publication Date
Wed Nov 01 2017
Journal Name
2017 7th World Engineering Education Forum (weef)
Sustaining a synergistic industrial advisory board and academic collaboration
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Publication Date
Wed Apr 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
Cost Reduction and Sustainable Business Practices; A conceptual approach
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An excellent reputation earned by initiating and practicing sustainable business practices has additional benefits, of which are reducing environmental incidents and an improvement in operational efficiency as this has the potential to help firms improve on productivity and bring down operating costs. Taken further, with ever-increasing socially and environmentally-conscious investors and the public alike, this act of natural resources management could have a significant implication on market value and income of the practicing firms.

The above proposition has been supported by sustainable business practices literature that is continuously conversing and deliberating upon the impact of efficient resource d

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of The College Of Languages (jcl)
Sound Assimilation in English and Arabic: a Contrastive Study
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      This piece of research deals with assimilation as one of the phonological processes in the language. It is a trial to give more attention to this important process in English language with deep explanation to its counterpart in Arabic. in addition, this study sheds light on the points of similarities and differences concerning this process in the two languages. Assimilation in English means two sounds are involved, and one becomes more like the other.

     The assimilating phoneme picks up one or more of the features of another nearby phoneme. The English phoneme /n/ has t

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Publication Date
Thu Jan 16 2020
Journal Name
Bas.j
PARATHYROID GLAND, ANATOM, HISTOLOGY, AND PHYSIOLOGY (A SHORT REVIEW)
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Publication Date
Sun Jan 01 2023
Journal Name
Acta Facultatis Medicae Naissensis
A correlation between body mass index and refractive errors
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Background. Body mass index (BMI) is a person's weight in kilograms (or pounds) divided by the square of height in meters (or feet). Obesity affects a wide spectrum of age groups, from the young to the elderly, and there are several eye diseases related to obesity like diabetic retinopathy, floppy eyelid syndrome, retinal vein occlusion, stroke-related vision loss, age-related macular degeneration, and possibly, refractive errors. Refractive errors (RE) are optical imperfections related to the focusing ability of the eye and are the main cause of visual impairment which may result in missed education and employment opportunities, lower productivity and impaired quality of life. Aim. The study aimed to find an association between bod

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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
Results on a Pre-T_2 Space and Pre-Stability
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This paper contains an equivalent statements of a pre-  space, where  are considered subsets of with the product topology. An equivalence relation between the preclosed set  and a pre-  space, and a relation between a pre-  space and the preclosed set  with some conditions on a function  are found. In addition, we have proved that the graph  of  is preclosed in if  is a pre-  space, where the equivalence relation  on  is open.

     On the other hand, we introduce the definition of a pre-stable ( pre-stable) set by depending on the concept of a pre-neighborhood, where we get that every stable set is pre-stable. Moreover, we obtain that

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Publication Date
Mon Jan 01 2024
Journal Name
Aip Conference Proceedings
Negative skin friction evaluation and mitigation: A review study
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Publication Date
Fri Mar 23 2018
Journal Name
Entropy
Methods and Challenges in Shot Boundary Detection: A Review
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Publication Date
Tue Jun 14 2016
Journal Name
Al-academy
Idealism and Realism in The Design: A Comparative Study
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At the beginning of the twentieth century distorting handling totalitarian phenomena of art, which can be called the stage of the test, transition from the theory of ideal theory and other realistic is not cushy, since it requires vision and reading and other concepts, and in light of this dialectic manifested research problem by asking the following Is affected by the design idealism and realism. Through the above mentioned questions, the researcher found rationale for addressing this problem, the study through his research, which is marked (idealism and realism in a comparative study design). And demonstrated the importance of research in the identification of the concept and the effectiveness of the two theories idealism and realism a

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