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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 Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization, and Antimicrobial Evaluation of New Ceftriaxone Derivatives
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The present study was designed to synthesize a number of new Ceftriaxone derivatives by its involvement with a series of different amines, through the chemical derivatization of its 2-aminothiazolyl- group into an amide with chloroacetyl chloride, which on further conjugation with these selected amines will produce compounds with pharmacological effects that may extend the antimicrobial activity of the parent compound depending on the nature of these moieties.

Ceftriaxone was first equipped with a spacer arm (linker) by the action of chloroacetyl chloride in aqueous medium and then further reacted with seven different aliphatic and aromatic amines which resulted in the production of the aimed final target products. The syntheses

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Publication Date
Thu Mar 19 2020
Journal Name
Systematic Review Pharmacy
Synthesis and Biological Activity of Some New Thiazolidinone Derivatives
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The compound [G1] was prepared from the reaction of thiosemicarbazide with para-hydroxyphenylmethyl ketone in ethanol as a solvent. Then by sequence reactions prepared [G2] and [G3] compounds. The compound [G4] reaction with ethyl acetoacetoneto synthesized compound [G6] and acetyl acetone to synthesized compound [G5]. Reaction the [G3] with two different types of aldehydes in the present of pipredine to form new alkenes compounds [G7]and [G8].The compound [G3] reacted with hydrazine hydrate to formation[G4] with present the hydrazine hydrade 80% in (10) ml of absolute ethanol. Latter the compound [G4]reacted with different aldehydes with present the glacial acetic acid and the solvent was ethanol to formed the Schiff bases compounds[G9] an

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Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
New Spectrophotometric Estimation and Cloud Point Extraction of Cefdinir
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A sensitive spectrophotometric method was developed for the estimation of cefdinir (CFD), a cephalosporin species. This study involves two methods, and the first method includes the preparing of azo dye by the reaction of CFD diazonium salt with 4-Tert-Butylphenol (4-TBP) and 2-Naphthol (2-NPT) in alkaline medium, which shows colored dyes measured at λmax 490 and 535 nm, respectively. Beer's law was obeyed along the concentration range of (3-100) μg.ml-1. The limits of detection were 0.246, 0.447 μg.ml-1 and molar absorptivities were 0.6129×104, 0.3361×104 L.mol-1cm-1 for (CFD-4-TBP) and (CFD-2-NPT), respectively. The second method includes preconcentration for cefdinir dyes by using cloud point extraction in the presence of Triton

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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Engineering
THE EFFECTS OF BLOOD REHEOLOGICAL ON THE FLOW THROUGH AN AXISYMMETRIC ARTERIAL STENOSIS
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The prediction of the blood flow through an axisymmetric arterial stenosis is one of the most important aspects to be considered during the Atherosclrosis. Since the blood is specified as a non-Newtonian flow, therefore the effect of fluid types and effect of rheological properties of non-Newtonian fluid on the degree of stenosis have been studied. The motion equations are written in vorticity-stream function formulation and solved numerically. A comparison is made between a Newtonian and non-Newtonian fluid for blood flow at different velocities, viscosity and Reynolds number were solved also. It is found that the properties of blood must be at a certain range to preventing atheroscirasis

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Publication Date
Sat Jul 17 2021
Journal Name
International Journal Of Research In Social Sciences And Humanities
Reconstruction of Female Identity Through Unattainable Beauty Standards in Zadie Smith's White Teeth
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Reconstruction of female identity is one of the important issues in modern times. The majority of the females who descent from the countries of the third world confront lots of problems because of their race and gender. Black females or colored skin females because of the oppression of the white society upon them, try hard to cope with society in order to get some relief and feel that they are part of this cruel white society. One of the solutions for these black females is to reconstruct their identity by mimicry to the English beauty standards. Zadie Smith is a postcolonial author. She deals with third- world women and how they are treated in a minority and in a racist way. She strives to empower the subaltern black females who ha

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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of The College Of Languages (jcl)
Diffusion of Italian language through literary texts: Diffusione dell’italiano attraverso i testi letterari
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  This work intends to illustrate the methods of using the authentic literary text in the process of spreading Italian, especially in Baghdad where there is a strong propensity to learn the Italian language. The concept of the language that arises from literature is an idea closely linked to the mentality of the Arab learner towards Italian culture: an idea also created by the first Arabisations of literary texts in the early years of the previous century. The research was carried out in Baghdad by two researchers, an Italianist from Baghdad and an Italian mother language linguist, with the aim of bringing together the two sectors in favor of the diffusion of the Italian language. The study also aims to clarify the models from Italian l

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Publication Date
Wed Jun 29 2022
Journal Name
Chemphyschem
Spherical Aromaticity of Tetrahedral Pnictogens Through <i>Off</i> ‐Nucleus Isotropic Magnetic Shielding
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This work revealed the spherical aromaticity of some inorganic E4 cages and their protonated E4H+ ions (E=N, P, As, Sb, and Bi). For this purpose, we employed several evaluations like (0D-1D) nucleus independent chemical shift (NICS), multidimensional (2D-3D) off-nucleus isotropic shielding σiso(r), and natural bond orbital (NBO) analysis. The magnetic calculations involved gauge-including atomic orbitals (GIAO) with two density functionals B3LYP and WB97XD, and basis sets of Jorge-ATZP, 6-311+G(d,p), and Lanl2DZp. The Jorge-ATZP basis set showed the best consistency. Our findings disclosed non-classical aromatic characters in the above molecules, which decreased from N to Bi cages. Also, the results showed more aromaticity in E4 than E4H+

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Publication Date
Tue Jan 01 2019
Journal Name
Opcion
Enhancing islamic concepts through English children’s literature: Al-Ibtila, the test of patience
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Allah, in his Holy Quran introduced great prophet stories so as to learn from. The greatness of these stories lies in Allah himself being the author. He portrays his characters, lays the plot, defines the tests and Al- Ibtilla, provides ways of being patient, using Duaa to end all hard tests and generously describing the greatness of his rewards to all those who are patient. The purpose of this research is to study selected English prophet stories for children on three levels, the stories ability to convey lessons and Islamic teachings to children who do not speak Arabic, the stories portray the Islamic concept of patience, the teaching and learning styles andstrategies that Allah uses with each prophet. The concept of patience is defined a

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Numerical Modeling of Water Movement from Buried Vertical Ceramic Pipes through Coarse Soils
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Problem of water scarcity is becoming common in many parts of the world.  Thus to overcome this problem proper management of water and an efficient irrigation systems are needed.  Irrigation with buried vertical ceramic pipe is known as a very effective in management of irrigation water.  The two- dimensional transient flow of water from a buried vertical ceramic pipe through homogenous porous media is simulated numerically using the software HYDRUS/2D to predict empirical formulas that describe the predicted results accurately.   Different values of pipe lengths and hydraulic conductivity were selected.  In addition, different values of initial volumetric soil water content were assumed in this simulation a

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Publication Date
Wed Mar 16 2022
Journal Name
2022 Muthanna International Conference On Engineering Science And Technology (micest)
Virtual Performance Evaluation of Net-Zero Energy Building (NZEB) Using BIM Analysis
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