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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
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Preparation and diagnosis of new types of Schiff bases one-and two- claw and complexes to study the effectiveness of chemical
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In this research we prepared shiff bases unilateral claw( benzyl imine aniline ) and Bilateral claw ( benzayal-2-imine phenol ) in high purity reach to 98% , which it's prepared from aromatic amine with aldehydes, it's solid,thermosetting, not dissolved in water in general. Diagnosed prepared article by using infra red spectroscopy (IR) which shows azomethen grop at 1640cm-1 At this diagnosis we suggest tetra headral mechanism in this Circumstances For a reaction.

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Partial substitution of Zn Effects on the Structural and Electrical Properties of High Temperature Hg<sub>0.95</sub>Ag<sub>0.05</sub>Ba<sub>2</sub>Ca<sub>2</sub>Cu<sub>3</sub>O<sub>8+δ</sub> Superconductors
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Publication Date
Thu Jul 15 2021
Journal Name
University Of Samarra
Preparation, Diagnosis and Biological ‎Efficacy of new Ligands Derived from ‎Succinyl Chloride and Their Metal ‎Complexes and non metallic
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The purpose of my thesis is to synthesis two new bidentate ligands ‎which were used to prepare series of metal complexes by reacting the ‎ligands with (M+2 = Mn, Co, Ni, Cu, Cd and Hg) ‎ ‎ Succinyl chloride was used as starting material to synthesis two ‎bidentate ligands (L1) and (L2) by reaction it with 4-chloroaniline ‎‎(L1) and ‎ ‎ (4-aminoacetophenone) (L2) in dichloromethane as a solvent, that ‎are:‎ ‎(L1) = N1,N4-bis (4-chloro phenyl ) succinamide ‎(L2) =N1,N4-bis(4-acetylphenyl)succinamide ‎ The new ligands were characterize by using spectroscopic study ‎‎(Fourier-transform infrared spectroscopy (FT-IR), electronic spectra ( ‎UV-Vis) ,nuclear magnetic resonance(1H,13C-NMR), Mass spectra ‎

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Publication Date
Wed Jan 01 2014
Journal Name
International Journal Of Technical Research And Applications
SYNTHESIS, PHYSICO-CHEMICAL AND ANTIMICROBIAL PROPERTIES OF SOME METAL (II) -MIXED LIGAND COMPLEXES OF TRIDENTATE SCHIFF BASE DERIVES FROM Β-LACTAM ANTIBIOTIC {(CEPHALEXIN MONO HYDRATE)-4-CHLOROBENZALDEHYDE} AND SACCHARIN
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new Schiff base 4-chlorophenyl)methanimine (6R,7R)-3-methyl-8-oxo-7-(2-phenylpropanamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate= (HL)= C23H20 ClN3O4S) has been synthesized from β-lactam antibiotic (cephalexin mono hydrate(CephH)=(C16H19N3O5S.H2O) and 4-chlorobenzaldehyde . Figure(1) Metal mixed ligand complexes of the Schiff base were prepared from chloride salt of Fe(II),Co(II),Ni(II),Cu(II),Zn(II) and Cd (II), in 50% (v/v) ethanol –water medium (SacH ) .in aqueous ethanol(1:1) containing and Saccharin(C7H5NO3S) = sodium hydroxide. Several physical tools in particular; IR, CHN, 1H NMR, 13C NMR for ligand and melting point molar conductance, magnetic moment. and determination the percentage of the metal in the complexes by fl

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Publication Date
Tue May 13 2014
Journal Name
International Journal Of Chemical And Process Engineering Research
SYNTHESIS, PHYSICO-CHEMICAL AND ANTIMICROBIAL PROPERTIES OF SOME METAL (II) -MIXED LIGAND COMPLEXES OF TRIDENTATE SCHIFF BASE DERIVES FROM Β-LACTAM ANTIBIOTIC {(CEPHALEXIN MONO HYDRATE)-4-CHLOROBENZOPHENONE} AND SACCHARIN
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A new Schiff base (4-chlorophenyl)(phenyl methanimine (6R,7R)-3-methyl-8-oxo-7-(2-phenylpropanamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate=HL=C29H24ClN3O4S) has been synthesized from β-lactam antibiotic (cephalexin mono hydrate (CephH)=(C16H19N3O5S.H2O) and 4- chlorobenzophenone. Metal mixed ligand complexes of the Schiff base were prepared from chloride salt of Fe(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II), in 50% (v/v) ethanol – water medium in aqueous ethanol(1:1) and Saccharin(C7H5NO3S) containing sodium hydroxide. Several physical tools in particular; IR, C:H:N , 1H NMR,13C NMR for ligand, melting point, molar conductance, magnetic moment. and determination of the percentage of the metal in the complexes by flame(AAS

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Publication Date
Mon Jan 01 2024
Journal Name
Dental Hypotheses
Effect of Surface Treatments with Plasma and Chemical Bond on Shear Bond Strength of Acrylic Denture Teeth to Flexible and Heat-Cured Denture Base Material: An In Vitro Study
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Introduction: We aimed to evaluate the shear bond strength of acrylic denture teeth to flexible and heat-cured denture base material after surface treatments with argon plasma, chemical bonding agent (PALFIQUE universal), and combination. Methods: A total of 80 incisor acrylic denture teeth were treated with a argonplasma, chemical bond (PALFIQUE universal bond), and a combination with 10 samples for each group. The neck (gingival portion) of teeth was cut at a 45° angle, and the teeth were attached to heat-cured acrylic resin and flexible denture base material. All the specimens were stored in artificial saliva for 7 days in an incubator (37 °C). A shear

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Two Domain Flow Method for Leachate Prediction Through Municipal Solid Waste Layers in Al–Amari Landfill Site
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Existing leachate models over–or underestimates leachate generation by up to three orders of magnitude. Practical experiments show that channeled flow in waste leads to rapid discharge of large leachate volumes and heterogeneous moisture distribution. In order to more accurately predict leachate generation, leachate models must be improved. To predict moisture movement through waste, the two–domain PREFLO, are tested. Experimental waste and leachate flow values are compared with model predictions. When calibrated with experimental parameters, the PREFLO provides estimates of breakthrough time. In the short term, field capacity has to be reduced to 0.12 and effective storage and hydraulic conductivity of the waste must be increased to

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Publication Date
Sun Mar 13 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
New Species of the Sub family Cerambycinae (Coleoptera, Cerambycidae) from Iraq: New Species of the Sub family Cerambycinae (Coleoptera, Cerambycidae) from Iraq
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A new Species of the Cerambycinae belonging to the genus Hesperophanes was found new to the fauna of Iraq and Science. H. testaceus was studied in details and the male genitalia were illustrated. Type's paratypes and the locality of this newly described Species were mentioned.

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
Synthesis, Identification and evaluation of antibacterial activity of some new substituted N-benzyl-5-Bromo Isatin
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This research includes synthesis of new heterocyclic derivatives of N-benzyl-5-bromoisatin. New 1, 2, 4-triazole, oxazoline and thiazoline derivatives of [N-benzyl-5-bromo-3-(Ethyliminoacetate)-indole-2-one] (2) have been synthesized. The preparation process started by the reaction of 5-bromoisatin with sodium hydride in dimethylformamide (DMF) at 0°C, gave suspension of sodium salt of 5-bromoisatin and subsequent reaction with benzylchloride to give N-benzyl-5-bromoisatin (1). Compound (1) reacted with ethylglycinate (Schiff base) obtained the intermediate compound (2) which reacted with different reagents in two ways. The first way, compound (2) reacted with (hydrazine hydrate, semicarbazide, phenylsemicarbazide and thiosemicarbazide)

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Publication Date
Wed Aug 18 2010
Journal Name
Journal Of Kerbala University
Synthesis of New Type of Sugar Ligands Starting from D-Glucose And Screening Their Biological Activity
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