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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
Thu Jun 30 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis of New Substituted Coumarin Derivatives containing Schiff-Base as Potential Antimicrobial and Antioxidant Agents
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By unusual method for separating two isomers of a substituted nitro-coumarin using a soxhlet extractor and in controlling temperature to get a selective nitration reaction, several new Schiff base coumarins were synthesized from nitro coumarins as starting material, which were reduced by Fe in glacial acetic acid to produce corresponding amino coumarin derivatives. Then the latter was reacted with different aromatic aldehydes to produce the desired Schiff bases derivatives. After characterization by Fourier transform infrared (FT-IR), Proton nuclear magnetic resonance (1HNMR) and Carbon-13 nuclear magnetic resonance (C-NMR), all these compounds were evaluated as potential Antimicrobial and Antioxidant Agents.

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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Engineering
New Correlation for Predicting Undersaturated Oil Compressibility for Mishrif Reservoir in the Southern Iraqi Oil Fields
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Reservoir fluids properties are very important in reservoir engineering computations such as material balance calculations, well testing analyses, reserve estimates, and numerical reservoir simulations. Isothermal oil compressibility is required in fluid flow problems, extension of fluid properties from values at the bubble point pressure to higher pressures of interest and in material balance calculations (Ramey, Spivey, and McCain). Isothermal oil compressibility is a measure of the fractional change in volume as pressure is changed at constant temperature (McCain). The most accurate method for determining the Isothermal oil compressibility is a laboratory PVT analysis; however, the evaluation of exploratory wells often require an esti

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Publication Date
Wed Jul 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Scoping Review of Machine Learning Techniques and Their Utilisation in Predicting Heart Diseases
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Heart diseases are diverse, common, and dangerous diseases that affect the heart's function. They appear as a result of genetic factors or unhealthy practices. Furthermore, they are the leading cause of mortalities in the world. Cardiovascular diseases seriously concern the health and activity of the heart by narrowing the arteries and reducing the amount of blood received by the heart, which leads to high blood pressure and high cholesterol. In addition, healthcare workers and physicians need intelligent technologies that help them analyze and predict based on patients’ data for early detection of heart diseases to find the appropriate treatment for them because these diseases appear on the patient without pain or noticeable symptoms,

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Publication Date
Fri Feb 04 2022
Journal Name
Neuroquantology
Electrical and Structural Properties of CuBa2LaCa2Cu4O11+δ Superconducting System
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In this work, the superconducting CuBa2LaCa2Cu4O11+δ compound was prepared by citrate precursor method and the electrical and structural properties were studied. The electrical resistivity has been measured using four probe test to find the critical temperature Tc(offset) and Tc(onset). It was found that Tc (offset) at zero resistivity has 101 K and Tc (onset) has 116 K. The X-ray diffraction (XRD) analysis exhibited that a prepared compound has a tetragonal structure. The crystal size and microscopic strain due to lattice deformation of CuBa2LaCa2Cu4O11+δ were estimated by four methods, namely Scherer(S), Halder-Wagner(H-W), size-strain plot (SSP) and Williamson-Hall, (W-H) methods. Results of crystal sizes obtained by these meth

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Publication Date
Wed May 29 2019
Journal Name
Iraqi Journal Of Physics
Impact strength behaviour of PMMA denture base through addition of different nanoparticles after immersion in some nutrition liquids
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Poly methyl methacrylate PMMA polymer could be considered the main material that used mostly in the recent years in denture base fabrication. It commonly known by it is poor strength properties such as low impact strength. The aim of the present research was to enhance the performance of PMMA denture base through the addition of two kind of nanoparticles (nano particles that selected from artificial and natural sources). Nano -particles from both Al2O3 and crushed peanut Peel were used for comparing purposes.Various weight fraction used in this study for both kinds of the additive (1%, 2% and 3%). Moreover, in this work a study and evaluation in impact strength (I.S.) value were done before and after immersion. The new prepared nanocompo

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Publication Date
Mon Feb 27 2023
Journal Name
Tem Journal
Predicting Age and Gender Using AlexNet
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Due to the availability of technology stemming from in-depth research in this sector and the drawbacks of other identifying methods, biometrics has drawn maximum attention and established itself as the most reliable alternative for recognition in recent years. Efforts are still being made to develop a user-friendly system that is up to par with security-system requirements and yields more reliable outcomes while safeguarding assets and ensuring privacy. Human age estimation and Gender identification are both challenging endeavours. Biomarkers and methods for determining biological age and gender have been extensively researched, and each has advantages and disadvantages. Facial-image-based positioning is crucial for many application

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Publication Date
Sun May 07 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Characterization Of New Schiff Base And Some Metal Complexes Derived From Glyoxylic Acid And O-Phenylenediamine
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The new Schiff base, namely (2-Amino-phenylimino)-acetic acid (L) was prepared
from condensation of glyoxylic acid with o-phenylene diamine. The structure (L) was
characterized by, IR,
1
H,
13
C-NMR and CHN analysis. Metal complexes of the ligand (L)
were synthesized and their structures were characterized by Atomic absorption, IR and UV-Visible spectra, molar conductivity, magnetic moment and molar ratio determination (Co
+2
,
Cd
+2
) complexes. All complexes showed octahedral geometries.

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Publication Date
Thu Apr 08 2021
Journal Name
Journal Of Interdisciplinary Mathematics
On regular δ-semi.open space
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It is shown that if a subset of a topological space (χ, τ) is δ-semi.closed, then it is semi.closed. By use this fact, we introduce the concept regularity of a topological space (χ, τ) via δ-semi.open sets. Many properties and results were investigated and studied. In addition we study some maps that preserve the δ-semi.regularity of spaces.

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Scopus
Publication Date
Tue Jun 01 2021
Journal Name
Biochemical And Cellular Archives
SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL STUDY OF NEW COMPLEXES SCHIFF BASE DERIVED FROM 4-BROMO-2-METHYLANIN
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The mixed ligand complexes of Schiff base ligand (Z)-2-(((4-bromo-2-methylphenyl) imino) methyl)-4-methylphenol (L) with some metals ion (II); Mn(1), Co(2), Ni(3), Cu(4), Zn(5) Cd(6) and Hg(7) and 1,10-Phenanthroline (phen) were Synthesis and characterized by the mass and 1HNMR spectrometry (ligand Schiff base), the FTIR, UV-visible and the flame atomic absorption (A.A) spectrum, the C.H.N analysis and the chlorine content, in addition to measuring the magnetic sensitivity of the complexes. All the complexes had octahedral geometry. The bioactivity activity for compounds against; Rhizopodium, Staphylococcus aureus and Escherichia coli, the compounds showed different efficacy towards these microorganisms

Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Preparation and Characterization of Some Transition Metal Complexes with ( N ,S ,O) New Schiff Base Ligand
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The New Schiff base ligand 4,4'-[(1,1'-Biphenyl)-4,4'-diyl,bis-(azo)-bis-[2-Salicylidene thiosemicarbazide](HL)(BASTSC)and its complexes with Co(II), Ni(II), and Cu(II) were prepared and characterized by elemental analysis, electronic, FTIR, magnetic susceptibility measurements. The analytical and spectral data showed, the stiochiometry of the complexes to be 1:1 (metal: ligand). FTIR spectral data showed that the ligand behaves as dibasic hexadentate molecule with (N, S, O) donor sequence towards metal ions. The octahedral geometry for Co(II), Ni(II), and Cu(II) complexes and non electrolyte behavior was suggested according to the analysis data.

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