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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 Sep 02 2020
Journal Name
Indonesian Journal Of Chemistry
Synthesis, Characterization and Biological Efficacies from Some New Dinuclear Metal Complexes for Base 3-(3,4-Dihydroxy-phenyl)-2-[(2-hydroxy-3-methylperoxy-benzylidene)-amino]-2-methyl Propionic Acid
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The reaction of methyldopa with o-vanillin in refluxing ethanol afforded Schiff base and characterized through physical analysis with a number of spectra also the study of biological activity. The geometry of the Schiff base was identified through using (C.H.N) analysis, Mass, 1H-NMR, FT-IR, UV-Vis spectroscopy. Metal complexes of Cr3+, Mn2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+ and Hg2+ with Schiff base have been prepared in the molar ratio 2:1 (Metal:L), (L = Schiff base ligand) except Hg2+ at molar ratio 1:1 (Hg:L). The prepared complexes were characterized by using Mass, FT-IR and UV-Vis spectral studies, on other than magnetic properties and flame atomic absorption, conductivity measurements. According to the results a dinuclear octahedral geo

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Publication Date
Wed Jun 01 2022
Journal Name
Baghdad Science Journal
Syntheses, Structures and Biological Activity of Some Schiff Base Metal Complexes
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Four new binuclear Schiff base metal complexes [(MCl2)2L] {M = Fe 1, Co 2, Cu 3, Sn 4, L = N,N’-1,4-Phenylenebis (methanylylidene) bis (ethane-1,2-diamine)} have been synthesized using direct reaction between proligand (L) and the corresponding metal chloride (FeCl2, CoCl2, CuCl2 and SnCl2). The structures of the complexes have been conclusively determined by a set of spectroscopic techniques (FT-IR, 1H-NMR, and mass spectra). Finally, the biological properties of the complexes have been investigated with a comparative approach against different species of bacteria (E. coli G-, Pseudomonas G-, Bacillus G+,

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Study of the Anticancer and Antimicrobial Biological Activity of a New Series of Thiohydantoin Derivatives
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        Recently, some prostate cancer patients have acquired resistance to the second -generation drugs (anzalutamide and apalutamide) prescribed for the treatment of this disease due to the emergence of the F876L mutation, which represents a challenge to modern medicine. In this study, a new series of 2-thiohydantoin derivatives were prepared through the reaction of different derivatives of maleimide (1c-4c) with isothiocyanate derivatives. The prepared compounds were diagnosed using FT-IR,1H-NMR ,13C-NMR, Mass spectra. The prepared series compounds has been studied against prostate cancer cells. The MTT assay was used to determine the activity of the prepared compounds against prostate cancer cells. The da

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Publication Date
Thu Oct 31 2013
Journal Name
Al-khwarizmi Engineering Journal
Theoretical and Practical Investigation of Blood Flow through Stenosed Coronary Lad Artery
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Atherosclerosis is the most common causes of vascular diseases and it is associated with a restriction in the lumen of blood vessels. So; the study of blood flow in arteries is very important to understand the relation between hemodynamic characteristics of blood flow and the occurrence of atherosclerosis.

looking for the physical factors and correlations that explain the phenomena of existence the atherosclerosis disease in the proximal site of LAD artery in some people rather than others is achieved in this study by analysis data from coronary angiography as well as estimating the blood velocity from coronary angiography scans without having a required data on velocity by using some mathematical equations and physical laws. Fif

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Publication Date
Wed May 01 2019
Journal Name
Journal Of Engineering
Theoretical Analysis of Seepage through Homogeneous and Non-homogeneous Saturated-Unsaturated Soil
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In this research, the program SEEP / W was used to compute the value of seepage through the homogenous and non-homogeneous earth dam with known dimensions. The results show that the relationship between the seepage and water height in upstream of the dam to its length for saturated soil was nonlinear when the dam is homogenous. For the non-homogeneous dam, the relationship was linear and the amount of seepage increase with the height of water in upstream to its length. Also the quantity of seepage was calculated using the method of (Fredlund and Xing, 1994) and (Van Genuchten, 1980) when the soil is saturated – unsaturated, the results referred to that the higher value of seepage when the soil is saturated and the lowe

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Publication Date
Thu Jun 27 2019
Journal Name
Molecular Crystals And Liquid Cryst
A New Series of Triazine-core Based Mesogenic Derivatives: Synthesis, Characterization and Mesomorphic Study
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The synthesis, characterization and mesomorphic properties of two new series of triazine-core based liquid crystals have been investigated. The amino triazine derivatives were characterized by elemental analysis, Fourier transforms infrared (FTIR), 1HNMR and mass spectroscopy. The liquid crystalline properties of these compounds were examined by differential scanning calorimetry (DSC) and polarizing optical microscopy (POM). DSC and POM confirmed nematic (N) and columnar mesophase textures of the materials. The formation of mesomorphic properties was found to be dependent on the number of methylene unit in alkoxy side chains.

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Scopus
Publication Date
Sun Jun 07 2009
Journal Name
Baghdad Science Journal
A New Spectrophotometric Method for Analysis of Allopurinol in Aqueous Solutions and Pharmaceutical Preparations
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A new method for determination of allopurinol in microgram level depending on its ability to reduce the yellow absorption spectrum of (I-3) at maximum wavelength ( ?max 350nm) . The optimum conditions such as "concentration of reactant materials , time of sitting and order of addition were studied to get a high sensitivity ( ? = 27229 l.mole-1.cm-1) sandal sensitivity : 0.0053 µg cm-2 ,with wide range of calibration curve ( 1 – 9 µg.ml-1 ) good stability (more then24 hr.) and repeatability ( RSD % : 2.1 -2.6 % ) , the Recovery % : ( 98.17 – 100.5 % ) , the Erel % ( 0.50 -1.83 % ) and the interference's of Xanthine , Cystein , Creatinine , Urea and the Glucose in 20 , 40 , 60 fold of analyate were also studied .

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Publication Date
Fri Nov 24 2017
Journal Name
Journal Of Engineering
A New Analytic Method to Tune a Fractional Order PID Controller
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This paper proposes a new method to tune a fractional order PID controller. This method utilizes both the analytic and numeric approach to determine the controller parameters. The control design specifications that must be achieved by the control system are gain crossover frequency, phase margin, and peak magnitude at the resonant frequency, where the latter is a new design specification suggested by this paper. These specifications results in three equations in five unknown variables. Assuming that certain relations exist between two variables and discretizing one of them, a performance index can be evaluated and the optimal controller parameters that minimize this performance index are selected. As a case study, a thir

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Publication Date
Fri Nov 24 2017
Journal Name
Journal Of Engineering
A new analytic method to tune a fractional order PID controller
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This paper proposes a new method to tune a fractional order PID controller. This method utilizes both the analytic and numeric approach to determine the controller parameters. The control design specifications that must be achieved by the control system are gain crossover frequency, phase margin, and peak magnitude at the resonant frequency, where the latter is a new design specification suggested by this paper. These specifications results in three equations in five unknown variables. Assuming that certain relations exist between two variables and discretizing one of them, a performance index can be evaluated and the optimal controller parameters that minimize this performance index are selected. As a case study, a third order linear time

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Publication Date
Fri Jul 18 2025
Journal Name
Journal Of Baghdad College Of Dentistry
An Evaluation of Olive Oil as a Separating Medium and Its Effect on Some Mechanical Properties of Processed Acrylic Resin Denture Base (A Comparative Study). Part Two
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Background: During acrylic resin processing, the mold must be separated from the surface of the gypsum to prevent liquid resin from penetrating into the gypsum, and water from the gypsum seeping into the acrylic resin. For many years, tin foil was the most acceptable separating medium, and because it's difficult to apply, a tin-foil substitute is used. In this study, olive oil is used as an alternative to tin foil separating medium for first time, and evaluating its effect as a separating medium on some mechanical properties such as (indentation hardness and transverse strength) of acrylic resins denture base comparing it with those processed using tin-foil and tin foil substitute such as (cold mold seal) separating medium. Materials and M

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