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Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital

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Publication Date
Wed Dec 01 2021
Journal Name
International Medical Journal
Effect of Accelerated Canine Retraction by Vitamin D3 Local Administration on Apical Root Resorption, Alveolar Bone Integrity, and Chair-side Time: A Prospective Clinical Study.
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Objectives: To evaluate the effect of vitamin D3 local injections on apical root resorption, alveolar bone integrity, and chair-side time following three and six months of canine retraction. Subjects and Methods: Seventeen adult patients (18-35 years old) of class I and II malocclusions were recruited, who required bilateral maxillary 1st premolars extraction before starting maxillary canines retraction. The experimental side received 25 pg dose of vitamin D3 injected locally into the distal periodontal sulcus of the canine (before force application) every three weeks, while the control side received retraction force only. Periapical radiographic evaluation was conducted after 3 and 6 months of the start of canines' retraction. Results: At

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Publication Date
Sun Feb 28 2021
Journal Name
Journal Of Electrochemical Science And Technology
Simultaneous Removal of Cadmium and Copper from a Binary Solution by Cathodic Deposition Using a Spiral-Wound Woven Wire Meshes Packed Bed Rotating Cylinder Electrode
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Publication Date
Sun Sep 05 2010
Journal Name
Baghdad Science Journal
Synthesis,Structural and Biological studies of 4-[(1-phenyl-2,3-dimethyl-3-pyrozoline-5-one)azo]-N,N-dimethyl anline with some transition metal ions
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The present work includes the preparation and characterization of{Co(II) , Ni(II), Pd(II), Fe(III) , Ru(III),Rh(III), Os(III) , Ir(III) , Pt(IV) and VO(IV)}complexes of a new ligand 4-[(1-phenyl-2,3-dimethyl-3-pyrozoline-5-one)azo]-N,N-dimethylanline (PAD). The product (PAD) was isolated,studies and characterized by phsical measurements,i.e., (FT-IR), (UV) Spectroscopy and elemental analysis(C.H.N). The prepared complexes were identified and their structural geometric were suggested in solid state by using flame atomic absorption, elemental analysis(C.H.N), (FT-IR) and (UV-Vis) Spectroscopy, as well as magnetic susceptibility and conductivity measurements . The study of the nature of the complexes formed in( ethanolic solution) following t

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Publication Date
Sat Dec 30 2023
Journal Name
Basrah Journal Of Surgery
Can Hyaluronic acid gel enhance wound healing faster than Advanced Platelets Rich Fibrin following surgical removal of impacted mandibular third molars? A Randomized Controlled Trial
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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
Mixed Ligand Complexes of quinoline-2-carboxylic acid and 4,4/-dimethyl-2,2/-bipyridyl with V(IV),Cr(III), Rh(III), Cd(II) and Pt(IV)
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A new mixed ligand complexes were prepared by reaction of quinoline -2-carboxylic acid (L1) and 4,4?dimethyl-2,2?-bipyridyl (L2) with V(IV),Cr(III), Rh(III), Cd(II) and Pt(IV) ions. These complexes were isolated and characterized by (FT-IR) and (UV-Vis) spectroscopy, elemental analysis, flame atomic absorption technique, thermogravimetric analysis, in addition to magnetic susceptibility and conductivity measurements. Most complexes were mononuclear and with octahedral geometry, except Cd (II) with tetrahedral geometry, and V (IV) with square pyramidal geometry. A theoretical treatment of the ligands and the prepared complexes in gas phase was done using two programs Hyperchem.8 and Gaussian program (GaussView Currently Available Versions (

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
sw uobaghdad edu iqSynthesis and Characterization of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Hg(II) Complexes with Symmetrical Schiff base
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New binuclear Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Hg(II) Complexes of N2S2 tetradentate or N4S2 hexadentate symmetric Schiff base were prepared by the condensation of butane-1,4-diylbis(2-amino ethylcarbamodithioate) with 3-acetyl pyridine. The complexes having the general formula [M2LCl4] (where L=butane-1,4-diyl bis (2-(z)-1-(pyridine-3-ylethylidene amino))ethyl carbamodithioate, M= Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Hg(II)), were prepared by the reaction of the mentioned metal salts and the ligand. The resulting binuclear complexes were characterized by molar conductance, magnetic susceptibility ,infrared and electronic spectral measurements. This study indicated that Mn(II), Ni(II) and Cu(II) complexes have octahedral g

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Publication Date
Sat Sep 01 2012
Journal Name
Australian Journal Of Basic And Applied Sciences
Electrochemical interferences of Mn<sup>2+</sup> with Hg<sup>2+</sup>, Cd<sup>2+</sup> and Cu<sup>2+</sup> at different modified GCE
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Glassy carbon electrode (GCE) was modified with carbon nanotubes CNT and C60 by attachment and solution evaporation techniques, respectively. CNT/Li+/GCE and C60/Li+/GCE were prepared by modifying CNT/GCE and C60/GCE in Li+ solution via cyclic voltammetry (CV) potential cycling. The sensing characteristics of the modified film electrodes, demonstrated in this study for interference of Mn2+ in different heavy metals ion esp. Hg2+, Cd2+ and Cu2+. The interfering effect was investigated that exert positive interference on the redox peaks of Mn2+. The modification of GCE with nano materials and Li+ act an enhancement for the redox current peaks to observe the effect of interference for Mn2+ in 1:1 ratio with different heavy metals ion.

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis, Characterization and Thermal Study of Some New Metal Ions Complexes with a New Azo 2-((2-(1H-Indol-2- yl)ethyl)diazinyl)-5-aminophenol
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This research includes the preparation of a new azo 2-((2-(1H-indol-2- yl)ethyl)diazinyl)-5-aminophenol, in which the diazonium salt of 2(1H– Indole–3yl)- ethylamine reacts with a compound 3-aminophenol, and complexes have been prepared with the ions of Ni (II), Pd(II), Pt(IV), and Au(III). The characteristics of compounds include F.A.A, (C. H .N and O), 1H & 13C-NMR, IR, LC-Mass , UV-Vis spectral, DSC/TGA curve, the measurements of magnetic, and molar conductance. Each complex has an amount of [1:1] [M:L] and does not contain electrolytes. Based on the obtained results, molecular structural and geometry have been octahedral geometry suggest of Pt(IV) complex and tetrahedral of Ni (II)complex, the square planar of both Pd(II) and Au(III

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Publication Date
Tue Mar 25 2025
Journal Name
Indonesian Journal Of Chemistry
Synthesis, Characterization, and Antioxidant Activity of Cr(III), Mn(II), Fe(III), Co(II) and Ni(II) Complexes with Mixed Azo Dye and Bipyridyl Ligands
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Mixed ligands reaction of [2-[(3-hydroxyphenyl)diazinyl]-1,2-benzothiazol-3(2H)-one-1,1-dioxide] (H2L, primary ligand) and bipyridyl (secondary ligand) with salts of Cr(III), Mn(II), Fe(III), Co(II) and Ni(II) was performed. A series of air-stable complexes with distinctive octahedral moieties was created by equal molar ratio (1:1:1). The formation of these compounds was verified using detecting analysis techniques incorporating mass spectra, which validated the achieved geometries. Fourier transform infrared (FTIR) analysis demonstrated how the ligands (H2L and bipyridyl) are chelated as tridentate (ONO) and bidentate (NN) groups, respectively and the coordination with the metal ions. Thermal decomposition studies using pyrolysis (

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Publication Date
Sun Dec 06 2009
Journal Name
Baghdad Science Journal
Synthesis and Characterization of (Fe(II),Co(II),Ni(II) and Cu(II)) Complexes with Schiff Base derived from [benzoyl hydrazine] with [benzyl mono oxime]
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The reaction of [Benzoyl hydrazine] with [Diphenyl mono oxime] and Glacial acetic acid was carried out in methanol gave a new tridentate ligand [Benzoic acid (2- hydroxyimino- 1, 2-diphyneylethylidene) - hydrazide]. This ligand was reacted with some metal ions (Fe(II), Co(II), Ni(II), and Cu(II)) in methanol with (1:1) metal : ligand ratio to give a series of new complexes of the general formula [M(L)Cl2.H2O], where M= Fe(11), Co(11), Ni(11) and Cu(11) . All compounds were characterized by spectroscopic methods (I.R, UV-Vis), elemental microanalysis (C.H.N), atomic absorption, magnetic susceptibility, and conductivity measurements. From the obtained data the proposed molecular structures were suggested for the complexes of Fe (II), Co (II)

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