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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Study of Antibacterial Activity of a New Schiff Base Ligand and Its Complexes with Co(II), Ni(II), Cu(II), Cd(II) and Hg(II) Metal Ions
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Some coordination complexes of Co(??), Ni(??), Cu(??), Cd(??) and Hg(??) are reacted in ethanol with Schiff base ligand derived from of 2,4,6- trihydroxybenzophenone and 3-aminophenol using microwave irradiation and then reacted with metal salts in ethanol as a solvent in 1:2 ratio (metal: ligand). The ligand [H4L] is characterized by FTIR, UV-Vis, C.H.N, 1H-NMR,13C-NMR, and mass spectra. The metal complexes are characterized by atomic absorption, infrared spectra, electronic spectra, molar conductance, (C.H.N for Ni(??) complex) and magnetic moment measurements. These measurements indicate that the ligand coordinates with metal (??) ion in a tridentate manner through the nitrogen and oxygen atoms of the ligand, octahedral st

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Study of Antibacterial Activity of a New Schiff Base Ligand and Its Complexes with Co(II), Ni(II), Cu(II), Cd(II) and Hg(II) Metal Ions
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Some coordination complexes of Co(ІІ), Ni(ІІ), Cu(ІІ), Cd(ІІ) and Hg(ІІ) are reacted in ethanol with Schiff base ligand derived from of 2,4,6- trihydroxybenzophenone and 3-aminophenol using microwave irradiation and then reacted with metal salts in ethanol as a solvent in 1:2 ratio (metal: ligand). The ligand [H4L] is characterized by FTIR, UV-Vis, C.H.N, 1H-NMR,13C-NMR, and mass spectra. The metal complexes are characterized by atomic absorption, infrared spectra, electronic spectra, molar conductance, (C.H.N for Ni(ІІ) complex) and magnetic moment measurements. These measurements indicate that the ligand coordinates with metal (ІІ) ion in a tridentate manner through the nitrogen and oxygen atoms of the ligand, octahed

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Publication Date
Mon Jul 01 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
3D geological model of Nahr Umr/Ratawi oil field in Basra
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Abstract<p>The study includes building a 3-D geological model, which involves get the Petrophysical properties as (porosity, permeability and water saturation). Effective Porosity, water saturation results from log interpretation process and permeability from special correlation using core data and log data. Clay volume can be calculated by six ways using IP software v3.5 the best way was by using gamma Ray. Also, Water Resistivity, flushed zone saturation and bulk volume analysis determined through geological study. Lithology determined in several ways using M-N matrix Identification, Density-Neutron and Sonic-Neutron cross plots. The cut off values are determined by Using EHC (Equivalent Hydra</p> ... Show More
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Publication Date
Sun Feb 20 2022
Journal Name
Egyptian Journal Of Chemistry
Simulation of the remediation of groundwater contaminated with ciprofloxacin using grafted concrete demolition wastes by ATPES as reactive material: Batch and modeling study
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Publication Date
Mon Dec 30 2024
Journal Name
Wasit Journal For Pure Sciences
Synthesis, Structural Investigation and Biological Activity of a Heterocyclic Schiff-Base Ligand and Its Coordination Complexes
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This study reports the formation, characterisation and biological evaluation of a Schiff base ligand and its corresponding metal complexes. The Schiff base ligand (HL) was prepared through a condensation reaction involving isonicotinohydrazide and N'-((1R,2R,4R,5S, E)-2,4-bis(4-chlorophenyl)-3-azabi cyclo[3.3.1]nonan-9-ylidene) isonicotinohydrazide (M) in EtOH solvent and (3-5) drops of conc. HCl. The interaction of HL with selected metal chlorides including Mn(+2), Co(+2), Ni(+2), Cu(+2) and Zn(+2) in a 2:1 (L:M) mole ratio resulted in the synthesis of complexes with the general formula [M(HL)Cl2] (where: M = Mn(+2),Co(+2) and Ni(+2)) and [M`(HL)Cl2] (where M` =  Cu(+2) and Zn(+2)). The characterisation of the prepared compounds w

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Publication Date
Sat Nov 05 2022
Journal Name
Hiv Nursing
Coordination Compounds of Carbonyl Oxygen and Indole Nitrogen Bidentate Ligand; Synthesis, Structural Characterisation and Biological Activity
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The synthesis of the bisaldehyde ligand 2-(1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)malonaldehyde (B) and its coordinated compounds with Cr(III), Mn(II), Fe(II), Co(II), Ni(II) and Cu(II) ions are reported. The synthetic route of B was completed by adopting the Vilsmeier-Haack reaction. This was based on the mixing of 1,1,2-trimethyl-1H-benzo[e]indole with phosphoryl trichloride and N, N-dimethylformamide (anhydrous) that gave the aminomethylenemalondialdehyde. The use of POCl3 and DMF was aimed to give the Vilsmeier-Haack intermediate, which was kept at 5°C and then heated with stirring at 85°C. The addition of an aqueous NaOH solution (35%) to the reaction mixture resulted in the isolation of B. The monomeric coordinated comp

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Publication Date
Sun Feb 05 2017
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
STUDY THE OPTIMUM CONDITIONS FOR THE REMOVAL OF HEAVY METAL ELEMENTS FROM AQUEOUS SOLUTIONS USING CONTAMINATED BACTERIA Bacillus subtilis LOCALLY ISOLATED: STUDY THE OPTIMUM CONDITIONS FOR THE REMOVAL OF HEAVY METAL ELEMENTS FROM AQUEOUS SOLUTIONS USING CONTAMINATED BACTERIA Bacillus subtilis LOCALLY ISOLATED
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We studied the effect of certain environmental conditions for removing heavy metal elements from contaminated aqueous solutions (Cd, Cu, Pb, Fe, Zn, Ni, Cr) using the bacterium Bacillus subtilis to appoint the optimal conditions for removal ,The best optimum temperature range for two isolate was 30-35○C while the hydrogen number for the maximum mineral removal range was 6-7. The best primary mineral removal was 100 mg/L, while the maximum removal for all minerals was obtained after 6 hrs of Cu element time and the maximum removal efficiency was obtained after 24 hrs of Cu element. The results have proved that the best aeration for maximum removal was obtained at rotation speed of 150 rpm/minute. Inoculums of 5ml/100ml which contained 1

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Publication Date
Mon Jan 28 2019
Journal Name
Journal Of The College Of Education For Women
Physical and chemical properties of soil in the Karkh district
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The study area soils suffer from several problems appear as tkhesvat and cracks in the roads and waterlogging which reduces the susceptibility of soil to withstand pressure, this study was conducted on the soil of the Karkh district based on field study that included (6) samples of soil physical analyses contain different ratios of (mud, sand, silt) as percentages (52%, 45%, 3 #) respectively, and liquidity limit rate (39%) Stroke rate plasticity was (20.6%) The rate coefficient of plasticity total (19.2%)0

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Publication Date
Mon Jun 03 2024
Journal Name
Journal Of Kufa For Chemical Sciences
Synthesis, Thermogravimetric and Spectroscopic Characterizations of New Tetraazamacrocyclic Schiff Base Ligand and Some Metal Complexes
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     In the present study, metal complexes of Mn(II), Ni(II), Co(II), Cu(II) and Hg(II) were synthesized using new Tetraazamacrocyclic Schiff Base (5E,8E,14E,17E)-6,8,15,17-tetramethyl-1,2,3,4,4a,7,9a,10,11,12,13,13a,16,18a-tetradecahydrodibenzo [b,i][1,4,8,11]tetraazacyclotetradecine (L) derived from 1,2-diamino cyclo hexane with the acetyl acetone.  Compounds  have been exanimated and confirmed by fourier-transform infrared (FT-IR), ultraviolet-visible (UV-visible), proton nuclear magnetic resonance (1HNMR), carbon nuclear magnetic resonance (13CNMR), microelemental analyses (CHN), thermal analysis (TG), conductivity and magnetic susceptibility. The propose geometry for all complexes [MLCl2] structures were octahedral. Therm

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Publication Date
Mon Jan 01 2024
Journal Name
Current Chemistry Letters
Synthesis and characterisation of novel metal-organic frameworks (MOFs) based on zirconium and bicinchoninic acid
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Metal-organic frameworks (MOFs) are a relatively new class of materials of unique porous structures and exceptional properties. Currently, more than 110,000 types of MOFs have been reported among the countless possibilities. In this study, we have synthesised a novel MOF using zirconium chloride as the metal source and 4,4'-dicarboxy-2,2'-biquinoline (bicinchoninic acid disodium salt) as the linker, which reacted in N,N-Dimethylformamide (DMF) solvent. Three preparation methods were employed to prepare five types of the MOF, and they were compared to optimize the synthesis conditions. The resulting MOFs, named Zr-BADS, were characterised using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), microscopy, and

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