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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
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
Synthesis and characterization of ligands derived 2-hydroxy-1- naphthaldehyde and their complexes with divalent metal ions (Mn+2, Fe+2, Ni +2)
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In this work, Schiff base ligands L1: N, N-bis (2-hydroxy-1-naphthaldehyde) hydrazine, L2: N, N-bis (salicylidene) hydrazine, and L3:N –salicylidene- hydrazine were synthesized by condensation reaction. The prepared ligands were reacted with specific divalent metal ions such as (Mn2+, Fe2+, Ni2+) to prepare their complexes. The ligands and complexes were characterized by C.H.N, FT-IR, UV-Vis, solubility, melting point and magnetic susceptibility measurements. The results show that the ligands of complexes (Mn2+, Fe2+) have octahedral geometry while the ligands of complexes (Ni2+) have tetrahedral geometry.

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Publication Date
Thu May 14 2009
Journal Name
Journal Of Kerbala University
Synthesis and Characterization of Novel Macrocyclic ligand and its complexes with (Co(II) ,Ni(II) ,Cu(II) ,Zn(II) , and Cd(II) ) ions.
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A new Macrocyclic Schiff base ligand Bis[4-hydroxy(1,2-ethylene-dioxidebenzylidene) pheylenediamine] [H2L] and its complexes with (Co(II) , Ni(II) , Cu(II) , Zn(II) and Cd(II)) are reported . The ligand was prepared in two steps,in the first step a solution of (o-phenylene diamine) in methanol react under reflux with (2,4-dihydroxybenzylaldeyed) to give an (intermediatecompound) [Bis-1,2 (2,4-dihydroxybenzylediene)pheylinediamine] which react in the second step with (1,2- dichloro ethane) giving the mentioned ligand.Then the complexes were synthesis of adding of corresponding metal salts to the solution of the ligand in methanol under reflux with 1:1 metal to ligand ratio. On the basis of, molar conductance, I.R., UV-Vis, chloride content a

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Publication Date
Thu Jan 01 2009
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Complexeation Behavior of CoII, NiII, CuII, ZnII, and CdII Ions Toward Schiff Base Derived From 2, 4-Dihydroxy Benzaldehyde and O-Phenylene Diamin
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The aim of this work covers the synthesis and characterization of the new tertra dentate ligand (H4L) containing (N and O) as donor set atoms kind (N2O2) where: H4L=Bis-1,2 (2,4- dihydroxybenzylediene phylinediamine . The preparation of ligand contains reaction 2, 4 - Dihydroxy benzaldehyde and o-phenylene diamine . Schiff base was reacted with some metal ions in the presence of methanol to give the complexes in the general formula [M (H2L)] where: MII = Co, Ni, Cu, Zn, Cd. All compounds were characterized by spectroscopic methods I.R , U.V.-Vis, metal content and molar conductivity measurements, showed that the complexes are non-electrolyte. The proposed geometry for all of the proposed complexes was a tetrahedral while Ni complex was squa

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Publication Date
Tue Mar 19 2024
Journal Name
Baghdad Science Journal
Synthesis, Spectroscopic, and Characterization of Novel Nano Sized Mannich Base Complexes with Pt (IV) and Au (III) Ions and Assessing Their Antioxidants Activity
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في هذا البحث تم تحضير المركبات المعدنية النانوية الجديدة لأيونات البلاتين 4+و الذهب 3+ مع ليكاند قاعدة مانخ جديد مشتق من السيبروفلوكساسين بطريقة الموجات فوق الصوتية. تم تشخيص المعقدات النانوية والليكاند الجديد بأستخدام  تقنيات فيزيائية و كيميائية مختلفة مثل أطياف الاشعة تحت الحمراء، حيود الاشعة السينية ، المجهر الالكتروني الماسح ، المجهر الالكتروني النافذ و مجهر القوة الذرية.  تم تحديد نشاط مضادات الأك

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Publication Date
Fri Jan 24 2020
Journal Name
International Journal Of Pharmaceutical Research
Preparation, spectral characterization and biological activity of somenewbimetalic complexes derived from{ 2,2`((5-methyl-1,3-phenylene)-bis- (oxy))-bis-N`(E`)-2- hydroxybenzylideneacetohydrazide}ligand
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In this work, the preparation of new multidentate Schiff-base lig and and its metal complexes are described. The formation of the lig and{ 2,2`((5-methyl-1,3-phenylene)-bis-(oxy))-bis-N`(E`)-2- hydroxybenzylideneacetohydrazide}[H2L] was prepared from the reaction {2,2-((5-methyl-1,3-phenylene)-bis-(oxy))- di-(acetohydrazide)}[M]precursor and salicylaldehyde in a 1:2 mole ratio, respectively. The reaction of the lig and [H2L] with (Cr+3 , Mn+2 and Fe+2 )metal ions in a 1:2 (L:M) mole ratio. Ligand and complexes were characterised via spectroscopic analyses; [FT-IR, UV-Vis spectroscopy,(C.H.N) microanalysis, chloride content, thermal analysis(TG), electrospray mass, magnetic susceptibility and conductivity measurements. The characterisation d

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Publication Date
Wed Jul 01 2015
Journal Name
Diyala Journal For Pure Sciences
Synthesis and Biological Studies of Co(II),Ni(II),Cu(II) and Zn(II)Complexes with New Compound N-[(2,3-dioxoindolin-1-yl)-Nmethylbenzamide].
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The N-[(2,3-dioxoindolin-1-yl)-N-methylbenzamide] was prepared by the reaction of acetanilide with isatin then in presence of added paraformaldehyde, the prepared ligand was identified by microelemental analysis, FT.IR and UV-Vis spectroscopic techniques. Treatment of the prepared ligand with the following selected metal ions (CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2]. The prepared complexes were characterized using flame atomic absorption, (C.H.N) analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by (Mohr method). From the obtained data the octahed

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Publication Date
Sat Mar 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Manganese Ions (Mn2+) from a Simulated Wastewater by Electrocoagulation/ Electroflotation Technologies with Stainless Steel Mesh Electrodes: Process Optimization Based on Taguchi Approach
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This study depicts the removal of Manganese ions (Mn2+) from simulated wastewater by combined electrocoagulation/ electroflotation technologies. The effects of initial Mn concentration, current density (C.D.), electrolysis time, and different mesh numbers of stainless steel screen electrodes were investigated in a batch cell by adopting Taguchi experimental design to explore the optimum conditions for maximum removal efficiency of Mn. The results of multiple regression and signal to noise ratio (S/N) showed that the optimum conditions were Mn initial concentration of 100 ppm, C.D. of 4 mA/cm2, time of 120 min, and mesh no. of 30 (wire/inch). Also, the relative significance of each factor was attained by the analysis

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Publication Date
Sat Mar 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Manganese Ions (Mn2+) from a Simulated Wastewater by Electrocoagulation/ Electroflotation Technologies with Stainless Steel Mesh Electrodes: Process Optimization Based on Taguchi Approach
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This study depicts the removal of Manganese ions (Mn2+) from simulated wastewater by combined electrocoagulation/ electroflotation technologies. The effects of initial Mn concentration, current density (C.D.), electrolysis time, and different mesh numbers of stainless steel screen electrodes were investigated in a batch cell by adopting Taguchi experimental design to explore the optimum conditions for maximum removal efficiency of Mn. The results of multiple regression and signal to noise ratio (S/N) showed that the optimum conditions were Mn initial concentration of 100 ppm, C.D. of 4 mA/cm2, time of 120 min, and mesh no. of 30 (wire/inch). Also, the relative significance of each factor was attained by the analysis of variance (ANO

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Publication Date
Tue Jun 12 2018
Journal Name
المجلة العراقية لبحوث السوق وحماية المستهلك
BIOLOGICAL ASPECTS AND PREDATORY EFFICIENY OF PREDATOR Chilocorus bipustulatus (L.) COLEOPTERA :COCCINELLIDAE ON DATE PALM SCALE Parlatoria blanchardi (T.) DIASPIDIDAE: HOMOPTERA UNDER LABORATORY CONDITIONS.
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Laboratory studies were conducted at the biological control unit, college of Agriculture, University of Baghdad to evaluate some biological aspects of the predator Chilocorus bipustulatus (Coleoptera: Coccinellidae), which is considered one of the most important predators on many insect pests, especially the scale insect, Parlatoria blanchardi, (Homoptera: Diaspididae) on date palms. The results showed that biological parameters of the predator were varied according to different degree of temperature. Egg incubation period was significantly different and reached to 7.5 and 5.44 day at 25 and 30°C respectively, Fertility was the same 100% at both temperature degrees. Larval growth periods were 17.41 and 16.12 day as well as the mortality du

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Publication Date
Thu Oct 26 2023
Journal Name
Malaysian Journal Of Science
HEMICAL ELUCIDATION AND BIOLOGICAL SCREENING STUDY OF NEW LIGAND DERIVED FROM 5, 6-O-ISO PROPYLIDENE-L-ASCORBIC ACID AND ITS METAL (II) COMPLEXES
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الوصف A simple chemistry method approach was used to synthesise new ligand derivate from L-ascorbic acid and its complexes. All of them were water-soluble and are used quite extensively in the medical and pharmaceutical fields. This study synthesised the new ligand derivative from L-ascorbic acid-base using the following steps: A 5, 6-O-isopropylidene-L-ascorbic acid was prepared by reacting dry acetone with L-ascorbic acid followed by reacting it with trichloroacetic acid to yield [chloro (carboxylic) methylidene]-5, 6-O-isopropylidene-L-ascorbic acid in the second stage. In the third stage, the derivative was reacted with (methyl (6-methyl-2-pyridylmethyl) amine to create a new ligand (ONMILA). This novel ligand was identified using

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