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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
Tue Jan 01 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis and characterization of chitosan schiff base hydrogel for controlled drug release
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Chitosan-schiff base with three different ratios of para-Dimethyl aminobenzaldehyde& chitosan Schiff base hydrogels have been prepared for controlled drug release study. The synthesized chitosan Schiff base and chitosan Schiff base hydrogel were characterized by FT-IR, UV-Visible, SEM, analysis. Swelling properties of the hydrogel were investigated at three different media pH (2, 7, 10). The swelling degree varied with the pH, amount of crosslinking agent glutaraldehyde and with the amount of paraDimethylaminobenzaldehyde for the hydrogels. All hydrogels were used for controlled drug release system. Aspirin was used as model drug, in three different buffer solution (2, 7, 10) as release media. The rate of release of drugs in the pH2 is m

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Publication Date
Sat Jun 01 2013
Journal Name
The Scientific World Journal
Metal Complexes of Macrocyclic Schiff-Base Ligand: Preparation, Characterisation, and Biological Activity
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A new macrocyclic multidentate Schiff-base ligand Na4L consisting of two submacrocyclic units (10,21-bis-iminomethyl-3,6,14,17- tricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8,10,12(24),13,17,19,21,-decaene-23,24-disodium) and its tetranuclear metal complexes with Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) are reported. Na4L was prepared via a template approach, which is based on the condensation reaction of sodium 2,4,6-triformyl phenolate with ethylenediamine in mole ratios of 2 : 3. The tetranuclear macrocyclic-based complexes were prepared from the reaction of the corresponding metal chloride with the ligand. The mode of bonding and overall geometry of the compounds were determined through physicochemical and spectroscopic methods. These st

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Publication Date
Mon May 01 2017
Journal Name
Energy
Solidification enhancement in a triplex-tube latent heat energy storage system using nanoparticles-metal foam combination
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Publication Date
Tue Jan 02 2024
Journal Name
Advances In The Theory Of Nonlinear Analysis And Its Application
Properties of Capturing of Peristaltic Flow to A Chemically Reacting Couple Stress Fluid Through an Inclined Asymmetric Channel with Variable Viscosity and Various Boundaries
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The properties of capturing of peristaltic flow to a chemically reacting couple stress fluid through an inclined asymmetric channel with variable viscosity and various boundaries are investigated. we have addressed the impacts of variable viscosity, different wave forms, porous medium, heat and mass transfer for peristaltic transport of hydro magnetic couple stress liquid in inclined asymmetric channel with different boundaries. Moreover, The Fluid viscosity assumed to vary as an exponential function of temperature. Effects of almost flow parameters are studied analytically and computed. An rising in the temperature and concentration profiles return to heat and mass transfer Biot numbers. Noteworthy, the Soret and Dufour number effect resul

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Publication Date
Thu Aug 01 2019
Journal Name
Ieee Internet Of Things Journal
A New Task Allocation Protocol for Extending Stability and Operational Periods in Internet of Things
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Publication Date
Thu Mar 25 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Structural Study, and Biological Activity Evaluation of VO(II), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), and Hg(II) Complexes with New Schiff Base Ligand Derived from Pyrazine
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New Schiff base [3-(3-acetylthioureido)pyrazine-2-carboxylic acid][L] has been prepared through 2 stages, the chloro acetyl chloride has been reacting with the ammonium thiocyanate in the initial phase for producing precursor [A], after that [A] has been reacting with the 3-amino pyrazine-2-carboxilic acid to provide a novel bidentate ligand [L], such ligand [L] has been reacting with certain metal ions in the Mn(II), VO(II), Ni(II), Co(II), Zn(II), Cu(II), Hg(II), and Cd(II) for providing series of new metal complexes regarding general molecular formula [M(L)2XY], in which; VO(II); X=SO4,Y=0, Co(II), Mn(II), Cu(II), Ni(II), Cd(II), Zn(II), and Hg(II); Y=Cl, X=Cl. Also, all the compounds were characterized through spectroscopic techniques [

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Publication Date
Mon Nov 23 2020
Journal Name
Advanced Science
Association of Fluorescent Protein Pairs and Its Significant Impact on Fluorescence and Energy Transfer
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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
Reading beauty through the views of philosophers and its reflection in graphic design
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The creative production of the philosophy of beauty in artistic works constitutes a step towards development and progress by meeting the growing and changing needs of humanity according to various factors, including those related to the human situation and others related to technical outputs, as well as the multiplicity of the field for the emergence of new artistic currents and movements concerned with graphic production and communication and communication processes that It is associated with imagination and freedom from social and cultural constraints, in which the design production seeks to link more realistic intellectual contents with the achievements of the creative artwork as a communication system to involve the recipient (the vi

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Publication Date
Tue Feb 26 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Rationalization of Decision –Making and Performance evaluation methods through Employing Strategic Management Accounting
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This research dealt with the process of reducing costs through some strategic methods of management accounting targeted cost analysis unassembled and Alkeisen, where he focused this research through his theory on a review of some administrative accounting strategic technologies, while the second practical side through the application of targeted cost analysis unassembled and Alkeisen, acquired Search importance of focusing on the decisions to cut costs, through the use of some administrative accounting strategic methods and this we can unassembled analysis, continuous improvement, and the cost of quality) when applied quality, "in light of this has been reached to a set of conclusions that the most important of the  company's relian

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Publication Date
Mon Jul 01 2024
Journal Name
Journal Of Engineering
Efficient Intrusion Detection Through the Fusion of AI Algorithms and Feature Selection Methods
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With the proliferation of both Internet access and data traffic, recent breaches have brought into sharp focus the need for Network Intrusion Detection Systems (NIDS) to protect networks from more complex cyberattacks. To differentiate between normal network processes and possible attacks, Intrusion Detection Systems (IDS) often employ pattern recognition and data mining techniques. Network and host system intrusions, assaults, and policy violations can be automatically detected and classified by an Intrusion Detection System (IDS). Using Python Scikit-Learn the results of this study show that Machine Learning (ML) techniques like Decision Tree (DT), Naïve Bayes (NB), and K-Nearest Neighbor (KNN) can enhance the effectiveness of an Intrusi

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