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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
Sat Apr 30 2022
Journal Name
Iraqi Journal Of Science
Influence of Non-Thermal Plasma (DBD) On Infertility Male Semen with Low Sperm Motility and Dna Damage
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Non-thermal plasma(Dielectric barrier discharge) has many uses including living tissue sterilization, inactivation of the bacteria, excimer formation, angiogenesis, and surface treatment. This research aim is to use cold plasma as a tool to search the effect of the dielectric barrier discharge system at room temperature on human sperm motility and DNA integrity. This work was performed on 60 human semen samples suffering from low motility; each sample was prepared by centrifugation method, then each semen sample was divided into two sections, the first section is before significant exposure to the plasma system (DBD) and the second section is after treatment with the DBD system at ambient temperature. Before and after exposure to non-the

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Publication Date
Fri Jul 01 2022
Journal Name
Civil Engineering Journal
Behavior of Post-Tensioned Concrete Girders Subject to Partially Strand Damage and Strengthened by NSM-CFRP Composites
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Studies on the flexural behavior of post-tensioned beams subjected to strand damage and strengthened with near-surface mounted (NSM) technique using carbon fiber-reinforced polymer (CFRP) are limited and fail to examine the effect of CFRP laminates on strand strain and strengthening efficiency systematically. Furthermore, a design approach for UPC structures in existing design guidelines for FRP strengthening techniques is lacking. Hence, the behavior of post-tensioned beams strengthened with NSM-CFRP laminates after partial strand damage is investigated in this study. The testing program consists of seven post-tensioned beams strengthened by NSM-CFRP laminates with three partial strand damage ratios (14.3% symmetrical damage, 14.3%

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Publication Date
Mon Jul 08 2024
Journal Name
Journal Of Microbiology, Biotechnology And Food Sciences
SYNERGISTIC EFFECTS OF NEEM OIL AND GENTAMICIN ON PSEUDOMONAS AERUGINOSA VIA PHZM GENE DOWNREGULATION: A COMPREHENSIVE REVIEW
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Exploring the antibacterial potential of neem oil (Azadirachta indica) in combination with gentamicin (GEN) against pathogenic molds, especially Pseudomonas aeruginosa, has drawn concern due to the quest for natural treatment options against incurable diseases. Prospective research directions include looking for natural cures for many of the currently incurable diseases available now. microbial identification system, were used to identify the isolates. The research utilized a range of methods, such as the diffusion agar well (AWD) assays, TEM (transmission electron microscopy) analysis, minimum inhibitory concentration (MIC) assays, and real-time PCR (RT-qPCR) to analyze bacterial expression and the antibacterial action of neem oil (Azadira

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Publication Date
Mon Apr 29 2024
Journal Name
Journal Of The College Of Basic Education
Detection Of Biofilm Formation By Beta- Lactam Resistance Klebsiella Pneumoniae Isolated From Clinical Specimens And Aquatic Samples
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Publication Date
Mon Nov 01 2021
Journal Name
Journal Of Multidisciplinary Healthcare
Development and Initial Validation of Stigma Towards Healthcare Providers Working with COVID-19 Patients Scale (S19-HCPs)
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Publication Date
Sun Apr 02 2017
Journal Name
International Workshop In Physics Applications
Antifungal activity of wide band gap Thioglycolic acid capped ZnS:Mn semiconductor nanoparticles against some pathogenic fungi(Article)
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The manganese doped zinc sulfide nanoparticles were synthesized by simple aqueous chemical reaction of manganese chloride, zinc acetate and thioacitamide in aqueous solution. Thioglycolic acid is used as capping agent for controlling the nanoparticle size. The main advantage of the ZnS:Mn nanoparticles of diameter ~ 2.73 nm is that the sample is prepared by using non-toxic precursors in a cost effective and eco-friendly way. The structural, morphological and chemical composition of the nanoparticles have been investigated by X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) with energy dispersion spectroscopy (EDS) and Fourier transform infrared (FTIR) spectroscopy. The nanosize of the prepared nanoparticles was elucidated by Scan

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Publication Date
Fri Mar 01 2024
Journal Name
Journal Of Education And Health Promotion
Nurses' knowledge and protective health behaviors about prevention of COVID-19 pandemic complications at Baghdad Teaching Hospitals
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BACKGROUND:

Coronavirus disease (COVID-19) is a global pandemic caused by the severe acute respiratory syndrome coronavirus, SARS-CoV-2. Infection with SARS-CoV-2 primarily occurs through binding to angiotensin-converting enzyme-2 (ACE2), which is abundantly expressed in various anatomical sites, including the nasopharynx, lungs, cardiovascular system, and gastrointestinal and genitourinary tracts. This study aimed to nurses' knowledge and protective health behaviors about prevention of covid-19 pandemic complications.

MATERIALS AND METHODS:

A descriptive design stud

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Publication Date
Sun Dec 02 2012
Journal Name
Baghdad Science Journal
Synthesis, spectroscopic study of Pt (IV), Au (III), Rh(III),Co(II) and V (IV) complexes with sodium[5-(p-nitro phenyl) -/4- phenyl-1,2,4-triazole-3-dithiocarbamato hydrazide] and cytotoxicity assay on rhabdomyosarcoma cell line of heavy metals
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All the prepared metal complexes of Pt (IV), Au(III), Rh (III), Co (II) and V(IV) with new ligand sodium [5-(p-nitro phenyl)-/4-phenyl-1,2,4-triazole-3-dithiocarbamato hydrazide] (TRZ.DTC) have been synthesized and characterized in solid state by using flame atomic absorption, elemental analysis C.H.N.S, FT-IR ,UV-Vis Spectroscopy, conductivity and magnetic susceptibility measurements. The nature of the complexes formed in ethanolic solution has been studied following the molar ratio method also was studied stability constant and found to be stable in molar ratio1:1 of VL (IV) and CoL(II) while Pt(IV), Au(III) and Rh(III) complexes stable in molar ratio 1:2 as well as the molar absorptivity for these complexes were calculated. From the prev

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Publication Date
Tue Jan 01 2013
Journal Name
Chemical And Process Engineering Research
Synthesis and Characterization of Complexes of Schiff Base [1, 2-Diphenyl -2- 2-{[1-(3-Amino-Phenyl)-Ethylidene]-Hydrazono Methyl}-Phenol] with Mn(II), Fe(II), Co(II), Cu(II), Zn(II), Cd(II), Ni(II), and Hg(II) Ions
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The new tridentate Schiff base ligand (HL)namely 2-{[1-(3-amino-phenyl)-ethylidene]-hydrazono methyl}- phenol containing (N N O)as donors atoms was prepared in two steps:Step (1): By the reaction of 3- aminoacetophenone with hydrazine monohydrate under reflux in methanol and drops of glacial acetic acid gave the intermediate compound 3-(1- hydrazono ethyl)-phenol amine.Step (2): By the reaction of 3-(1-hydrazono ethyl)-phenol amine with salicyaldehyde under reflux in methanol, gave the ligand (HL).The prepared ligand was characterized by I.R, U.V-Vis,1H- 13C NMR spectra and melting point and reacted with some metal ions under reflux in methanol with (1:1) ratio gave complexes of the general formula: [MClL]. Where: M= Mn(II), Fe(II), Co(II),

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Publication Date
Tue Jan 01 2013
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci.
Synthesis and Spectroscopic of Some new Metal Ions Complexes's with [N-(4-Methoxy Benzoyl Amino)-Thioxo Methyl] Leucine
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A new ligand [N-(4-methoxy benzoyl amino)-thioxo methyl ] leucine (MBL) was prepared from the reaction of (4-methoxy benzoyl isothiocyanate with leucine acid in molar ratio (l:l), it was characterized by elemental analysis (C.H.N.S), FT-IR, UV-Vis, 1H and 13C-NMR. The complexes of the bivalent ions (Mn, Fe, Co, Ni, Cu, Zn, Cd and Hg ) have been prepared and characterized too. The structural was established by elemental analysis (C.H.N.S), FT-IR, UV-Vis spectra, conductivity measurements atomic absorption and magnetic susceptibility and determination of molar ration (M:L). The complexes showed characteristic behavior of tetrahedral geometry around the metal ions except with (Cu) complex showed square planer.