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Thermodynamics and Kinetics of Hydrogen Transfer Mechanism in1-[(E)-1, 3-Benzothiazol-2-Ylazo]Naphthalen-2-Ol Tautomers in Aqueous Medium/ Density Functional Theory
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     Enol-Keto tautomerism in 1-[(E)-1,3-benzothiazol-2-ylazo]naphthalen-2-ol has been studied using the B3LYP functional of density functional theory (DFT) with 6-31G(d,p) basis set. Relative and absolute energies, transition state geometries (TS), dipole moments, entropies, enthalpies and Gibbs free energies, equilibrium constants (KT) and rate of tautomerization (kr) were calculated. Also, the computations of geometries and vibration frequencies for the tautomers were calculated and compared. The results of the calculations showed that the enol form is the most stable form than other isomers, this might be due to intra-hydrogen bonding. The TS1 activation energies for tautomer A ↔ B, tautomer A ↔ C and tautomer B ↔ C are 92.65, 199.56 and 225.71 kJ/mol respectively. The TS1 is lower than TS2 by 102 kJ/mol, showing that A ↔ B and B ↔ C paths are thermodynamic control and A ↔ C path is a kinetic control. The overall calculated KT ≈ 1, indicating that all tautomers present in significant proportions.

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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
Synthesis & Characterization of Some 1, 3, 4-OxadiazoleDerivatives & new Cyclic Imides from Creatinine
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A series of new 1,3,4- oxadiazole derivatives and cyclic Imides containing Creatinine
heterocyclic molecule were prepared via following method:first step included Synthesis of
amic acid from reaction between different cyclic anhydrides with Creatinine which
subsequently dehydrated to the corresponding imide via treatment with acetic anhydride
and anhydrous sodium acetate,.then,second step was tratedamic acid with Thionyl chloride
producing acid chloride which on amination with hydrazine hydrate in thierd step and the
last turn to 1,3,4-oxadiazole derivatives by condensation reaction with Phosphorous
Oxychloride(POCl3) and different benzoic acids. Cyclization to 1, 3, 4-Oxadiazole
derivatives. Antibacterial activit

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Publication Date
Mon Jan 31 2022
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of Several New Copolymers Based on Maleimides Bearing 1, 3, 4-Oxadiazole Moiety
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A series of new copolyimides containing pendant 1,3,4-oxadiazole moiety were synthesized via multisteps. In the first step five N-(5-substituted-1,3,4-oxadiazole-2-yl)maleamic acids were prepared via reaction of maleic anhydride with 2-amino-5-substituted-1,3,4-oxadiazoles. The obtained amic acids were dehydrated in the second step affording the corresponding N-(5-substituted-1,3,4-oxadiazole-2-yl) maleimides. In the third step the newly synthesized maleimides were introduced successfully in free radical copolymerization reaction with four vinylic monomers including acrylo nitrile, methacrylonitrile, methyl acrylate and methyl meth acrylate respectively producing twelve new copolymers having different physical properties which may serve

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Publication Date
Wed Jan 15 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Expression of matrix metalloproteinase-2 in the extracellular matrix of osseointegrated and diseased implants
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Background: Recently with improvement of dental implantology science, osseointegrated implants show a considerable durability, however; failures are not completely avoidable. Matrix metalloproteinase-2 (MMP-2) expression is disturbed in many pathological conditions such as peri-implantitis and periodontitis. This study was carried out to investigate the tissue expression of MMP-2 in the extracellular matrix of osseointegrated and diseased implants. Subjects and methods: Gingival biopsies were collected from six patients having osseointegrated or working implants and twenty with diseased or non osseointegrated implants and (6) controls having no implants. In situ hybridization technique was used to analyze the changes in immunoreactivity of

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Science
Impact of Heat Transfer and Inclined MHD on A Non-Uniform Inclined Asymmetrical Channel with Couple Stress Fluid Through A Porous Medium
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     The goal of this study is to investigate the effects of heat transfer on a non-uniform inclined asymmetrical channel with couple stress fluids via a porous medium using incline magnetohydrodynamics. The governing equation is studied while using low Reynolds approximations and long-wavelength assumptions. Mathematical expressions for (pressure gradient), (temperature), (axial velocity), (heat temperature coefficient), and (stream function). A precise set of values for the various parameters in the present model has been used. The mathematical expressions for axial velocity, stream function, pressure gradient, and pressure rise per wavelength have been derived analytically. "MATHEMATICA" is used to present the computational result

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Publication Date
Wed Dec 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Detection of Granulocyte Chemotactic Protein 2 in Serum of Periodontitis Patients
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Background: Chronic periodontitis defined as “an infectious inflammatory disease within supporting tissues of the teeth, progressive attachment loss and bone loss". Aggressive periodontitis is rare which in most cases manifest themselves clinically during youth. It characterized by rapid rate of disease progression .Pro-inflammatory chemokines organized inflammatory responses. Granulocyte chemotactic protein 2 is involved in neutrophil gathering and movement. The purpose of the study is to detect serum of Granulocyte Chemotactic Protein 2 and correlate to periodontal condition in patients with chronic periodontitis, Aggressive periodontitis and Healthy Control subjects and measurement the count of neutrophils for the studied groups. S

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Publication Date
Wed Mar 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preperation and Characterization of 1, 3-Bis (methylsalicylate5-yl diazo) Benzene and Its Complexes with Some of First Period Transition Metals
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In this study azo dye was prepared by the reaction of m-phenylendidiazonium chloride with methyl salicylate, the resultant compound was used as a ligand for complex formation with Fe+2, Cu+2, Zn+2, Ni+2 and Co+2 ions. The prepared ligand was characterized by H1NMR, UV-Vis., And FTIR spectroscopy, CHN analysis, in addition the complexes were characterized by TGA, UV-Vis., FTIR and conductivity methods. The results indicate that the ligand chelated through phenoxy and carboxyl groups as a O4 quadra dentate ligand, the Co complex complet its hexagon coordination by bonding with chlorine and the complex wouid be electrolytic in opposite with rest complexes.

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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
Synthesis and characterization of 4-(((3-mercapto-5-phenyl-4H-1,2,4-triazole-4-yl)imino)methyl)-2-methoxyphenol and its complexes with Zr(IV), Cd(II) and Sn(II) ions
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A series of coordination compounds of Zr(IV), Cd(II) and Sn(II) ions with 4-(((3-mercapto-5-phenyl-4H-1,2,4-triazole-4-yl)imino)methyl)-2-methoxyphenol, as a ligand has been successfully prepared in alcoholic medium. The prepared complexes were characterized quantitatively and qualitatively by using: elemental analysis CHNS, FT-IR spectroscopy, UV-visible spectroscopy, 1H and 13CNMR, atomic absorption measurements, magnetic susceptibility, thermal analysis)TG and DTG) and conductivity measurements. This ligand coordinates as a bidentate that to the metal ions through sulphur and nitrogen of (azomethine group) atoms. According to the spectral data, Cd(II)- and Sn(II)-complexes have coordination of 6 with octahedral geometry while the Zr(I

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Publication Date
Thu Jun 10 2021
Journal Name
Neuroquantology
Atmospheric Emissions Effects and Mechanism
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Humanity's relationship with the environment is a delicate balance. Since the industrial revolution, the world's population has grown at an exponential rate, and this has a major environmental effect. Deforestation, pollution, and global climate change are just a few of the negative consequences of population and technological growth. Particulates, Sulphur dioxide (SO2), and nitrogen oxides (NOx) are the primary pollutants that harm our health. These contaminants may be directly emitted into the atmosphere (primary pollutants) or formed in the atmosphere from primary pollutants reacting (secondary pollutants. Tropospheric ozone is created When water reacts with volatile organic compounds (VOC) and nitrogen oxides (NOx) in the presen

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Publication Date
Fri Sep 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Green Fabrication and Characterization of Zinc Oxide Nanoparticles using Eucalyptus Leaves for Removing Acid Black 210 Dye from an Aqueous Medium
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This study uses an environmentally friendly and low-cost synthesis method to manufacture zinc oxide nanoparticles (ZnO NPs) by using zinc sulfate. Eucalyptus leaf extract is an effective chelating and capping agent for synthesizing ZnO NPs. The structure, morphology, thermal behavior, chemical composition, and optical properties of ZnO nanoparticles were studied utilizing FT-IR, FE-SEM, EDAX, AFM, and Zeta potential analysis. The FE-SEM pictures confirmed that the ZnO NPs with a size range of (22-37) nm were crystalline and spherical. Two methods were used to prepare ZnO NPs. The first method involved calcining the resulting ZnO NPs, while the second method did not. The prepared ZnO NPs were used as adsorbents for removing acid black 210

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Publication Date
Sun May 01 2022
Journal Name
Journal Of Ecological Engineering
Ability of Response Surface Methodology to Optimize Photocatalytic Degradation of Amoxicillin from Aqueous Solutions Using Immobilized TiO<sub>2</sub>/Sand
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