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bsj-7748
Synthesis, Characterization and Theoretical Investigation of Innovative Charge-transfer Complexes Derived from the N-phenyl 3, 4-selenadiazo Benzophenone Imine
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In the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process utilizing the base set of 3–21G geometrical structures. The molecular geometry and contours for compounds with charge-transfer complexes have been evaluated during the process of geometrical optimization. By investigating the interactions between donor and acceptor, we have also been contrasting the energies (HOMO
energies) of the chemicals in charge-transfer complexes. For molecules containing charge-transfer complexes, the lower case, electronegativity, ionization potential, electron affinity, and electrophilicity have all been calculated and studied.

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Publication Date
Mon Mar 15 2021
Journal Name
Egyptian Journal Of Chemistry
Solvent-free synthesis of new chalcone derivatives from 3-nitro phthalic acid and evaluation of their biological activities
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis of novel n-Substituted phthalimidyl esters and thier applications
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Research has included preparation of three of n Vthal acids Amec Bmentoj high of interaction vehicles Ortometta and bar aminophenol with phthalic anhydride was withdrawn water and ring closure of acids Alvthal AMEC prepared

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Publication Date
Mon Jun 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Simulation of Free Convection from an Inclined Heated Thin Plate in a Square Enclosure
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Simulation of free convection heat transfer in a square enclosure induced by heated thin plate is represented numerically. All  the enclosure walls have constant temperature lower than the plate’s temperature. The flow is assumed to be two-dimensional. The discretized equations were solved stream function, vorticity, and energy equations by finite difference method using explicit technique and Successive Over- Relaxation method. The study was performed for different values of Rayleigh number ranging from 103 to 105 for different angle position of heated thin plate(0°, 45°, 90°). Air was chosen as a working fluid (Pr = 0.71). Aspect ratio of center of plate to the parallel left wall A2

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Publication Date
Sun Jan 01 2012
Journal Name
Third Scientific Conference / College Of Science - University Of Diyala -2012 A Scientific Referred Journal Published By College Of Science University Of Diyala July
Synthesis, Characterization, Schiff Base phenyl2-(2-hydroxybenzylidenamino)benzoate and its complexes with Pr III , Cr and IIILa , III
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The aim of the work is the synthesis and characterization of the tridentate Schiff base (HL) containing (N and O) as donor atoms type (ONO). The ligand is: (HL) phenyl 2-(2-hydroxybenzylidenamino)benzoate This ligand was prepared by the reaction of (phenyl 2-aminobenzoate) with salicylaldehyde under reflux in ethanol and few drops of glacial acetic acid which gave the ligand (HL). The prepared ligand was characterized by (FT IR,UV–Vis) spectroscopy, Elemental analysis of carbon, hydrogen and nitrogen (C.H.N.) and melting point. The ligand was reacted with some metal ions under reflux in ethanol with (1 metal :2 ligand )mole ratio which gave complexes of the general formula: Pr III , Cr and III La III [M(L)2]Cl , M = Products were found to

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Publication Date
Fri Mar 21 2025
Journal Name
Bulletin Of The Chemical Society Of Ethiopia
Synthesis, spectroscopic, thermal, biological activities studies for Ni(II),Cu(II) and Zn(II) complexes with phthalohydrazide derived ligand and evaluation as antioxidants
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The present article discusses the synthesis of tetradentate Schiff base complexes formed by the condensation reaction of 2-hydroxy benzaldehyde and phthalohydrazide. The ligand (LH2) was detected using FT-IR spectra, 1H, 13C-NMR, UV-Vis spectroscopy, elemental microanalysis CHN, and mass spectrometry. The obtained solid complexes have been assessed using physicochemical and spectroscopic techniques, including UV-Vis, FT-IR, nuclear magnetic resonance (1H-NMR, 13C-NMR), mass spectrometry, thermal gravimetric analysis (TGA), and atomic absorption, in addition to complex conductivity and magnetic moment measurements. The infrared results demonstrated that ligands functioning as tetradentate ligands are chelated to metal ions via the ph

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and characterization of new complexes of Co+2 , Ni+2 , Cu+2 and Zn+2 with (Sodium acetate thio ) ethylene ligands
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This research involves the preparation of new ligands 1,1,2,2- tetrakis (sodium acetate thio)ethylene(L1) and 1,1,2- tris(sodiumacetatethio) ethylene(L2), through the reaction of disodium thioglycolate) with tetra chloro ethylene or tri chloro ethylene in (1:4) or (1:3) moler ratio . Homodinucliar complexes of general formlu [M2(L1)] and [M2(L2)ClH2O] , when M= Co(II), Ni(II), Cu (II) and Zn(II) also mono nuclear complexes of general formula [M(L2)] . The prepared complexes were characterized using spectral method (UV/Visible/ IR) , metal content analysis , magnetic and atomic measurements . The spectral and magnetic measurement indicats that some complexes have tetrahedral or square planar complexes environtment .

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Publication Date
Sat Jun 04 2022
Journal Name
Al–bahith Al–a'alami
Iraq's Image in the British Press An analytical study of the Guardian and The Daily Telegraph for 1 / 1- 31/3/2019: Research extracted from a master's thesis
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The topic of the research dealt with the image of Iraq in the British press based on a sample of the newspapers (The Guardian and the Daily Telegraph), which are among the most important and largest newspapers in the United Kingdom and the world, because of its active role in guiding local and international public opinion towards important issues and events, Since these two newspapers are interested in the accuracy of sensitive political topics, the message aimed at knowing the media image that these two newspapers painted about Iraq in the period that was limited to the first quarter of 2019, and also to know the nature of the contents promoted by these newspapers about the Iraqi reality, The method of content analysis was used as an ap

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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Theoretical and experimental studies for different compounds to calculate: electronic transfer, energy gap and NLO properties
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This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.

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Publication Date
Sun Jan 30 2022
Journal Name
Heat Transfer
Theoretical and experimental investigation of a heat pipe heat exchanger for energy recovery of exhaust air
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Heat pipes and two‐phase thermosyphon systems are passive heat transfer systems that employ a two‐phase cycle of a working fluid within a completely sealed system. Consequently, heat exchangers based on heat pipes have low thermal resistance and high effective thermal conductivity, which can reach up to the order of (105 W/(m K)). In energy recovery systems where the two streams should be unmixed, such as airconditioning systems of biological laboratories and operating rooms in hospitals, heat pipe heat exchangers (HPHEs) are recommended. In this study, an experimental and theoretical study was carried out on the thermal performance of an air‐to‐air HPHE filled with two refrigerants as working fluids, R22 and R407c. The heat pipe he

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Publication Date
Tue Sep 19 2023
Journal Name
Bulletin Of The Chemical Society Of Ethiopia
Exploring the biological activity of organotin carboxylate complexes with 4-sulfosalicylic acid
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ABSTRACT. 4-Sulfosalicylic acid (SSA) was used as a ligand to prepare new triphenyltin and dimethyl-tin complexes by condensation with the corresponding organotin chloride salts. The complexes were identified by different techniques, such as infrared spectra (tin and proton), magnetic resonance, and elemental analyses. The 119Sn-NMR was studied to determine the prepared complexes' geometrical shape. Two methods examined the antioxidant activity of (SSA) and prepared complexes; Free radical scavenging activity (DPPH) and CUPRRAC methods. Tri and di-tin complexes gave high percentage inhibition than ligands with both methods due to tin moiety; the triphenyltin carboxylate complex was the best compared with the others. Also, antibacter

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