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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
Sat Feb 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Analaysis of the lmpacyt fiscal policy in Iraq on stabilization and economic growth for the period (2003-2010)
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        The vision and philosophy of the economic system in Iraq after 2003 were not clear-cut because of overlapping internal factors was the novelty of the political system and the lack of political and economic decision makers to understanding and conviction full need shaping a new administration for the Iraqi economy is able to succeed economic development programs, and external factors was determinedly organizations international application of shock reforming style and contrary to the social reality and the security which reflected negatively on the work and consistency Lisseeash financial balance between stability and growth and raise the level of consumer spending and the importance of r

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Publication Date
Sun May 01 2022
Journal Name
Journal Of Ovonic Research
Effect of antimony on characteristics of HgBa2CaCu2-xSbxO8+δ superconducting
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In this work, HgBa2CaCu2-xSbxO8+δ compounds with (x = 0.2, 0.4, 0.6 and 0.8) have been prepared by the solid-state reaction method. Structural, morphological, and electrical properties were investigated using X-ray diffraction (XRD) and scanning electron microscope (SEM) techniques. Using the 4-probe technique to study the effect of antimony-substitution for Copper on the electrical properties of HgBa2CaCu2-xSbxO8+δ (Hg-1212) phase was investigated by measuring the resistivity as a function of temperature. Results indicate that the addition of antimony (Sb) increases the volume fraction of the phase and changes the superconducting transition temperature Tc of the superconductor to a normal state. The dielectric loss factor and ac

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Publication Date
Wed Jan 01 2014
Journal Name
Journal Of Engineering Geology And Hydrogeology
Impact of Asphalt Stabilization on Deformation Behavior of Reinforced Soil Embankment Model under Cyclic Loading
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Gypseous soil, which covers vast area in west, middle, east and south west regions of Iraq exhibit acceptable strength properties when dry, but it is weak and collapsible when it comes in touch with moisture from rain or other sources. When such weak soil is adopted for earth reinforced embankment construction, it may exhibit hazardous situation. Gypseous soil was investigated for the optimum liquid asphalt requirements of both cutback and emulsion using the one-dimensional unconfined compression strength test. The optimum fluid content was 13% (7% of cutback with 6% water content), and 17% (9% of emulsion with 8% water content). A laboratory model box of 50x50x25 cm was used as a representative of embankment; soil or asphalt stabilize

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Publication Date
Thu Jan 01 2015
Journal Name
Diyala Journal For Pure Science
Synthesis and Spectroscopic Study of New Bidentate Schiff Base type (NN) and it’s Complexes with MnII, FeII, CoII, NiII, CuII and CdII Ions .
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four coordinated complexes for divalent metal ions : Mn, Fe, Co, Ni, Cu and Cd have been synthesized using bidentate Schiff base ligand type (NN)formed by the condensation of o-phenylenediamine , p- methylbenzadehyde and furfural in methanol. The ligand was reacted with divalent metal chloride forming complexes of the types :[M(L)Cl2] where : MII=Mn, Fe, Ni, Cu, and Cd . These new compounds were characterized by elemental analysis, spectroscopic methods (FT-IR, U.V-Vis, 1HNMR (for ligand only and atomic absorption) , magnetic susceptibility, chloride content along with conductivity measurement. These studies revealed that the geometry for all complexes about central metal ion is tetrahedral.

Publication Date
Thu Mar 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
New Schiff Base Derived From Folic Acid and 3Aminoacetophenone and its Metal Complexes with Some Transition Metals and Evaluation of Their Biological Activity
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The ligand [Potassium (E)-(4-(((2-((1-(3-aminophenyl) ethylidene) amino)-4-oxo-1, 4-dihydropteridin-6-yl) methyl) amino) benzoyl)-L-glutamate] was prepared from the condensation reaction of folic acid with (3-aminoacetophenone) through Schiff reaction to give a new Schiff base ligand [H2L]. The ligand [H2L] was characterized by elemental analysis CHN, atomic absorption (AA),(FT-IR),(UV-Vis), TLC, ES mass (for spectroscopes), molar conductance, and melting point. The new Schiff base ligand [H2L], reacts with Mn (II), Co (II), Ni (II), Cu (II), Cr (III) and Cd (II) metal ions and (2-aminophenol),(metal: derivative ligand: 2-aminophenol) to give a series of new mixed complexes in the general formula:-K3 [M2 (HL)(HA) 2],(where M= Mn (II) and Cd

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Publication Date
Thu Mar 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
New Schiff Base Derived From Folic Acid and 3Aminoacetophenone and its Metal Complexes with Some Transition Metals and Evaluation of Their Biological Activity
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 The ligand [Potassium (E)-(4-(((2-((1-(3-aminophenyl) ethylidene) amino)-4-oxo-1,4dihydropteridin-6-yl) methyl) amino)benzoyl)-L-glutamate] was prepared from the condensation reaction of folic acid with (3-aminoacetophenone) through Schiff reaction to give a new Schiff base ligand [H2L]. The ligand [H2L] was characterized by elemental analysis CHN, atomic absorption (A.A), (FT-I.R.), (U.V.-Vis), TLC, E.S. mass (for spectroscopes), molar conductance, and melting point. The new Schiff base ligand [H2L], reacts with Mn(II), Co(II), Ni(II), Cu(II), Cr(III) and Cd(II) metal ions and (2-aminophenol), (metal : derivative ligand : 2-aminophenol) to give a series of  new mixed complexes in  the general formula:- K3[M2(HL)(HA)2], (

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Publication Date
Fri Jul 23 2021
Journal Name
International Journal Of Dentistry
Predicting Canine and Premolar Mesiodistal Crown Diameters Using Regression Equations
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Objectives. The current study aimed to predict the combined mesiodistal crown widths of maxillary and mandibular canines and premolars from the combined mesiodistal crown widths of maxillary and mandibular incisors and first molars. Materials and Methods. This retrospective study utilized 120 dental models from Iraqi Arab young adult subjects with normal dental relationships. The mesiodistal crown widths of all teeth (except the second molars) were measured at the level of contact points using digital electronic calipers. The relation between the sum mesiodistal crown widths of the maxillary and mandibular incisors and first molars and the combined mesiodistal crown widths of the maxillary and mandibular canines and premolars was as

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Publication Date
Thu Aug 01 2024
Journal Name
Advances In Science And Technology Research Journal
Power Predicting for Power Take-Off Shaft of a Disc Maize Silage Harvester Using Machine Learning
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Publication Date
Tue Feb 01 2022
Journal Name
Journal Of Structural Engineering
Experimental and Numerical Evaluation of a Welded Demountable Shear Connector through Horizontal Pushout Tests
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A novel welded demountable shear connector for sustainable steel-concrete composite structures is proposed. The proposed connector consists of a grout-filled steel tube bolted to a compatible partially threaded stud, which is welded on a steel section. This connector allows for an easy deconstruction at the end of the service life of a building, promoting the reuse of both the concrete slabs and the steel sections. This paper presents the experimental evaluation of the structural behavior of the proposed connector using a horizontal pushout test arrangement. The effects of various parameters, including the tube thickness, the presence of grout infill, and the concrete slab compressive strength, were assessed. A nonlinear finite element mode

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Publication Date
Sat Dec 30 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
IR and Uv-Visible Study of the Thermal Stabilization for pvc Stabilized with ( Ho,Tb and Dy ) Stearate and Synergistic Mixtures
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Three  types of  metal  carboxylates  (Ho,Tb  and  Dy) stearates were LLSed  as thennal stabi lizers for PVC. Infrared spectra (1500-1900

 

)

 

cm.1

 

were   studied   for  PVC   films   stabilized   with   these   metal

 

carboxylatcs.  Two types of oxygen  were round -containing  products that were formed during  the thermal degradation  .On the other hand , the  presence &nb

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