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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
Fri Jan 01 2016
Journal Name
Journal Of The College Of Languages (jcl)
ARZI KANBER HİKAYESİ'NİN IRAK TÜRKMENLERİ ARASINDA TESPİT EDİLEN YENİ BİR VARYANTI'NIN İNCELENMESİ ANALYZING A NEW TEXT OF " ARZO AND QENBER "TALE AMONG IRAQI TURKMENS
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Öz      

            Arzı Kanber/Kamber hikayesi Anadolu, Rumeli, Azerbaycan, Türkmenistan ve Irak gibi Türk dünyasının birçok yerinde birden fazla varyantı bulunan, çok sevilen ve yaygın olarak anlatılan aşk ve dramatik maceralı bir halk hikayesidir. Türk halk hikayelerinin en popüler olanlarından biri sayılan Arzı Kanber/Kamber hikayesi, Anadolu'nun birçok yöresinde bilinmesine rağmen Irak Türkmenleri arasında daha çok sevildiği ve yaygın olarak anlatıldığı tespit edilen birden fazla varyantından da görülebilir. Irak Türkmenleri arasında günümüze kadar hikayenin iki varyantı tespit edilmi

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Publication Date
Wed May 07 2008
Journal Name
Journal Of Kerbala University
Synthesis and Characterization of New Ligand type N2O2 and its complexes with (Co(II),Ni(II),Cu(II),Zn(II) and Cd(II) ions
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The [2-hydroxy -1,2-diphynel-ethanone oxime] was reacted with 1,2- dichloroethan to give the new ligand [H2L].this ligand was reacted with some metal ions (Co(II),Ni(II),Cu(II),Zn(II) and Cd(II) in methanol as a solvent to give a series of new (1:1)complexes of the general formula [ M(HL)]Cl ,( where : M= Co(II),Ni(II),Cu(II),Zn(II) and Cd(II)) are isolated All compounds have been characterized by spectroscopic methods [ I.R , U.V -Vis ] atomic absorption . Chloride content along with conductivity measurements. From the above data the proposed molecular structure for (Co, Cu, Ni, Zn and Cd) complexes adopting a tetrahedral structure.

Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis of some Schiff base metal complexes involving trimethoprim and 2'-amino-4-chlorobenzophenone: Spectral, thermal, DNA Cleavage antimicrobial,antifungal and Cytotoxic activity studies
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In study of effective bioactive compounds, we have synthesized the Co((ІІ), Mn(ІІ), Fe(ІІ), Cu(ІІ), Ni(ІІ), and Zn(ІІ) complexes of the Schiff base derived from trimethoprim and2'-amino-4-chlorobenzophenone and characterized by spectroscopic (NMR, IR, Mass, UV–vis,), analytical, TGA studies and magnetic data .The solution electronic spectral study suggests the stoichiometry of the synthesized complexes and Elemental analysis detected the square planer and octahedral geometry of the compounds. The prepared metal complexes presented promoted efficiency versus the screened bacterial (Escherichia Coli and Staphylococcus aureus) antibacterial efficacy against (Staphylococcus aureus, Salmonella spp., E. coli, Vibrio spp., Pseud

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
New Tetra-dentate Schiff Base Ligand N2O2 and Its Complexes with Some of Metal Ions: Preparation, Identification, and Studying Their Enzymatic and Biological Activities
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In present work, new tetra-dentate ligand, titled 3,5-bis ((E)-5-Bromo-2-hydroxy benzylidene amino) benzoic acid (H3L), was prepared via an acid-catalyzed condensation process. New four metallic ligand complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions, were also prepared from the refluxing of equivalent moles. Ligand's structure and its complexes; were confirmed by numerous characterization methods, including Ultraviolet-Visible, Infrared, Mass Spectrometer, 1H and 13C Nuclear Magnetic Resonance spectra, atomic absorption, magnetic moments, and molar conductivity measurements. The results of the spectroscopic analyzes proved that the prepared ligand acts as tetradentate bi-ionic ligand and it was bond

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Publication Date
Wed Feb 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Highly Thermally Stable and Biologically Active Compounds Prepared To Be Polymer Stabilizers Consisting Of a Schiff Base and Its Complexes Derived From 2-Hydroxynaphthaldehyde
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Antibiotic resistance has been a growing worldwide public health issue. The World Health Organization (WHO) has stated that the search for new antibiotics is slow, while antibiotic resistance is growing. WHO has also declared that antibiotic resistance is one of the top 10 global public health threats facing humanity in the 21st century. Therefore, this review discusses the potential of metal-based drugs as antibacterial agents from the period of the early 2000s to date. The review reveals that a lot of preliminary work has been done to assess these as potential drugs. However, their mode of action is faintly described. Furthermore, a few examples of metal-based drugs assessed for their modes of action are described. These compounds are ide

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Kinetic, Isotherm, and Thermodynamic Study of Bismarck Brown Dye Adsorption onto Graphene Oxide and Graphene Oxide-Grafted-Poly (n-butyl methacrylate-co-methacrylic Acid)
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The adsorption behavior of Bismarck brown (BB) dye from aqueous solutions onto graphene oxide GO and graphene oxide-g-poly (n-butyl methacrylate-co-methacrylic acid) GO-g-pBCM as adsorbents was investigated. The prepared GO and GO-g-pBCM were characterized by Fourier transform infrared spectroscopy FTIR, which confirmed the compositions of the prepared adsorbents. Adsorption of BB dye onto GO and GO-g-pBCM was explored in a series of batch experiments under various conditions. The data were examined utilizing Langmuir and Freundlich isotherms. The Langmuir isotherm was seen as increasingly reasonable from the experimental information of dye on formulating adsorbents. Kinetic investigations showed that the experimental data were fitted ve

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Publication Date
Fri Feb 01 2019
Journal Name
Meta Gene
Cytokine gene variations and their impact on serum levels of IFN-γ, IL-2, IL-4, IL-10 and IL-12 among Iraqi Arabs
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Publication Date
Fri Feb 28 2014
Journal Name
Journal Of Natural Sciences Research
Synthesis, Characterization and Antimicrobial Investigations of (Ag, Cu, Ni, Co, Mn and Hg) Complexes with Schiff Base Derived From PVA and Erythro-Ascorbic Acid Derivative
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The aim of this work is the synthesis of new Schiff base derived from PVA and Erythro-ascorbic acid derivative (pentulosono-ɣ-lactone-2,3-enedianisoate) and its metal complexes of biological significance. All synthesized compounds were characterized by Thin layer chromatography (TLC) and FTIR spectra and aldehyde was also characterized by (U.V-Vis), 1HNMR, 13CNMR and mass spectra. The synthesized Schiff base & its metal complexes were screened for their in vitro antimicrobial activity against five pathogenic bacteria (Escherichia coli, Shigella dysentery,Klebsiellapneumonae,Staphylococcusaureus, Staphylococcus Albus) and two fungal (Aspergillus Niger,Yeast).The biological activity ofall complexes is higher than free Schiff base ligand andf

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Publication Date
Tue Nov 13 2018
Journal Name
Biochemical And Cellular Archives
Synthesis, characterization, structural, thermal, POM, studies, antimicrobial, and DNA cleavage activity of a new schiff base-azo lighand and its complexation with selected metal ions
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RKRAS L. K. Abdul Karem, F. H. Ganim, Biochemical and Cellular Archives, 2018 - Cited by 2

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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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