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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 Jan 29 2019
Journal Name
Journal Of The College Of Education For Women
The Environmental Education and her role to protect an Environment
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Environmental education is considered as process of getting Humans in communication with this environment and all its various resources. such process requires acquiring knowledge about the environment that com help humans understand their correlative relations with the environmental elements on one hand and among the environmental elements themselves on the other . Besides, such a process requires developing human skills that help them participate in developing environmental circumstances. Therefore environmental education is responsible for perspective and cultural development that governs human behavior. Regarding their environment and stimulating tendencies and interests towards the environment , let alone helping humans acquire the c

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Publication Date
Fri Jun 12 2020
Journal Name
Test Engineering & Management
Studying the Optical Properties of CdSe Quantum Dots Prepared by Colloidal Method with Different pH Values
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Publication Date
Thu Dec 01 2022
Journal Name
Journal Of University Of Anbar For Pure Science
Isolation and identification of the chemical composition of Salvia Species growing in Iraq by GC-MS
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Publication Date
Thu Jul 01 2021
The spontaneous emission performance of a quantum emitter coupled to a hybrid plasmonic waveguide with specified output polarization for on-chip plasmonic single-photon source
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Publication Date
Wed Oct 23 2013
Journal Name
Journal Of Microbiology And Biotechnology Research
Optimization of flocculation conditions of exopolysaccharide biofloculant from Azotobacter chrococcum and its potential for river water treatment
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Bacteria strain H8, which produces high amount of exopolysaccharide (EPS), was isolated from soil, and identified as strain of Azotobacter chrococcum by its biochemical /physiological characteristics, EPS was extracted, partially purified and used as bioflocculant. The biochemical analysis of the partially purified EPS revealed that it was an alginate. analysis of EPS by Fourier transform infrared spectrometry (FTIR) show that the -OH groups present in bioflocculant are clearly seen at 3433.06 cm-1, the peaks attributed to the -CH3 groups present at 2916.17 cm-1 , and some distinct peaks such as carboxyl group showed strong absorption bands at 1604.66 cm-1, 1411.80 cm-1 and 1303.79 cm-1 indicate the chemical structure of alginate. The effe

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Publication Date
Fri Jun 13 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The Effects of Nano-Hydroxyapatite and Casein Phosphopeptide-Amorphous Calcium Phosphate in Preventing Loss of Minerals from Teeth after Exposure to an Acidic Beverage (An In vitro Study)
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Background: To evaluate the effect of antierosive agents (10% Nano-Hydroxyapatite (NHA), 10% Casein Phophopeptide-Amorphous Calcium Phosphate (CPP-ACP), and combination of 10% NHA and 10% CPP-ACP) on loss of minerals from enamel surface of permanent teeth treated with antierosive agents when exposed to an acidic beverage and investigate the morphological changes of treated enamel surface after demineralization with cola based beverage under Scanning Electron Microscope (SEM). Materials and Methods: Sixty maxillary first premolars were randomly divided into four groups, 15 teeth for each group. Group I treated with 10% NHA, Group II treated with 10% CPP-ACP, Group III treated with 10% NHA and 10% CPP-ACP, and Group IV did not treat with any

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Effect of Laser Surface Modification on the Corrosion Resistance of Dental Alloys in Artificial Saliva Containing Alcoholic Beverages
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The objective of this study is to demonstrate the corrosion behavior of dental alloys Co-Cr-Mo, Ni-Cr-Mo and Ti-Al-V in artificial saliva at pH=4 and 37oC enriched with ethyl alcohol at 8% percentage. The linear and cyclic polarizations were investigated by electrochemical measurements. Laser surface modification was achieved for the three dental alloys to improve corrosion resistance. The results show that corrosion resistance of Co-Cr-Mo and Ni-Cr-Mo alloys only were increased after laser treatment due to the fact that laser radiation has caused a smoother surface, in addition to the decrement in corrosion current densities (icorr) for Co-Cr-Mo and Ni-Cr-Mo alloys and the reverse scan in cyclic polarization became in the wider range of

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Publication Date
Wed May 31 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Corrosion Behavior of Different Gauges of Stainless Steel Wire Use in Removable Partial Denture and Orthodontics Appliances
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  Wires are commonly used for the construction of orthodontic appliances and occasionally as wrought clasps and rests on partial dentures.           The corrosion resistance is the most important properties of dental alloy. Corrosion process reported to cause a numerous adverse effects on both living tissue and restoration .The conditions in the mouth are very suitable for the occurrence of corrosion. The main objective of this study was to evaluate the corrosion behavior of different gauges of stainless steel wire in artificial saliva .Four gauges of dental stainless steel wire used in orthodontic and removable partial denture were used in this study 0.6mm.,0.7mm.,0 .8mm.&1.0mm.

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Publication Date
Tue Apr 24 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Evaluations of Probability of Photons Yield Depending on Quantum Chromodynamics Theory
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      Aim of this research is the description with evaluation the photons rate probability at quark-gluon reactions processes theoretically depending on quantum color theory. In high energy physics as well as quantum field theory and quantum chromodynamics theory,they are very important for physical processes. In quark–gluon interaction there are many processes, the Compton scattering, annihilation pairs and quark–gluon plasma. There are many quantum features, each of three  and systems that taken which could make a quark–gluon plasma in character system. First, electric quark charge and color quantum charge that’s satisfied by quantum number. Second, the critical temperature and

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Publication Date
Mon Jul 01 2013
Journal Name
Journal Of Kerbala University
study the optimum conditions of synthesis AgNP by chemical reduction method
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Abstract :- In this paper, silver nanoparticles had been prepared by chemical reduction method. Many tests had been done to it such as UV-Visible spectrophotometer, XRD, AFM&SEM test. finally an attempt had been done to get the optimum condition to control the grain size of silver Nanoparticles by variation the heating period and other parameters which has an effect in silver Nanoparticles synthesis process. in this method we can get a silver nanoparticles in the size range from 52 to 97 nm.

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