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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
Sun Mar 31 2024
Journal Name
Journal Of Optics
Novel characteristics of CQDs synthesized by electrochemical method
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Publication Date
Sat Apr 01 2023
Journal Name
Iraqi Journal Of Applied Physics
Calculations of Nuclear Two-Component State Density in Non-Equidistant Spacing Model with Modified Williams
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Publication Date
Thu Apr 28 2022
Journal Name
Iraqi Journal Of Science
Microscopic calculations of effective charges and quadrupole transition rates in Si, S and Ar isotopes.
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Quadrupole transition rates and effective charges are calculated for even-even Si,
S and Ar isotopes based on sd and sdpf -shell model spaces. Shell model
calculations are performed with sd shell-model space for neutron number (N) ≤ 20
and sdpf shell-model space for N > 20. Excitation out of major shell space are taken
into account through a microscopic theory which allows particle-hole excitation
from the core and model space orbits to all higher orbits with 2 excitation.
Effective charges are obtained for each isotope. The results show a systematic
increase in the B(E2) values for N 20. Shell model calculation predicts the erosion
of the N=28 magicity in the neutron rich 42Si. No clear indications abo

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Effect of (1,4) phenylenediamine on the corrosion of lead in 1M hydrochloric acid solution
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The accelerating effect of 1,4- phenylenediamine (PDA) additions in 1M hydrochloric acid solution at temperature rang (20-60) C° has been studied by weight losses measurement during ranging time (1-260) h and by following the pb2+ concentration in solution after several times by using Atomic absorption spectroscopy (AAS) . The volume of hydrogen gas involving was followed also in presence and absence of (PDA) in the corrosive solution .Accelerating enhanced by adding (NaCl , NaBr , NaI ) was also investigated.

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Publication Date
Mon Sep 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effects of Thiourea on the Corrosion of Low Carbon Steel in Hydrochloric Acid Solution
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The c.orrosion rate of  low carbon  steel  in 4M  hydrochlwic acid with and without  presence of thiourea has b.een studied  by gravimetric ahd gasometric methods  over the temperature range 303-333 K.

 

The percentage protection of steel increases  vvith the decrease of thimuea concentrations at  various  temperature range  303-333 K and

approaching highest  protection  (86.82%) at 303K  by using  I X 1 o-4 M

of thiourea. The high concentration .of thiourea  ( lxlo-3 M), enl1ances.

the  corrosion rates and  act  as dcpolariser for  the hydrogen  evolution

reaction,&n

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Publication Date
Sat Jul 01 2023
Journal Name
International Journal Of Current Medical And Applied Science
Evaluation of Postgraduate Clinical Educational Environment in The Context of Iraqi Medical Education.
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Background: A carefully planned clinical medical education is critical for the provision of supportive clinical educational environment. The latter will ensure effective teaching, active learning and good attitudes and performance at the bedside. The aim of this study was to evaluate clinical learning environment at AL-Diwaniyah Teaching Hospital. Materials and Methods: A descripitive cross-sectional study involved resident doctors from Internal Medicine and Surgery departments who had six months or more residency training in the respective departments. Data were collected using the Postgraduate Hospital Educational Environment Measure. Data where analyzed using the Statistical Package for Social Sciences version 21.0 and presented us

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Fabrication and characterization of zinc oxide nanorods coated by graphene oxide ZnO-NR@GO as a potential hybrid material photocatalyst
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Hybrid architecture of ZnO nanorods/graphene oxide ZnO-NRs@GO synthesized by electrostatic self-assembly methods. The morphological, optical and luminescence characteristics of ZnO-NRs@GO and ZnO-NRs thin films have been described by FESEM, TEM, HRTEM, and AFM, which refers to graphene oxide have been coated ZnO-NRs with five layers. Here we synthesis ZnO-NRs@GO by simple, cheap and environmentally friendly method, which made it favorable for huge -scale preparation in many applications such as photocatalyst. ZnO-NRs@GO was applied as a photocatalyst Rodamin 6 G (R6G) dye from water using 532 nm diode laser-induced photocatalytic process. Overall degradation of R6G/ ZnO-NRs@GO was achieved after 90 minutes of laser irradiation while it ne

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Publication Date
Wed Aug 30 2023
Journal Name
Iraqi Journal Of Science
Selective Extraction of Metformin in Pharmaceutical Preparation via Synthesized MIP-SPE Techniqu
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       This work demonstrates the synthesis and storage of molecular-imprinted polymers (MIP) at room temperature using bulk polymerisation of Metformin (Met) characterized by high sensitivity, low cost, and high stability. To ensure an acceptable adsorption capacity, the research employed 0.8:4:20 mmol ratios of template, monomer, and cross-linking agents for the polymerization. A functional monomer, 2-acrylamido-2-methyl-1-propane sulphonic acid C7H13NO4S, was cross-linked with N,N-methylene bisacrylamide C7H10N2O2 to form Met-MIP, which could be characterized using a UV-VIS spectrophotometer at 236 nm, FT-IR spectroscopy, and scanning electron

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Publication Date
Sat Dec 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Corrosion Inhibition of Carbon Steel in Hydrochloric Acid under Dynamic Conditions
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In this work, studying the effect of ethylenediamine as a corrosion inhibitor was investigated for carbon steel in aerated HCl solution in range of 0.1-1N under dynamic conditions, i.e., rotational velocity of 400–1200 rpm in the temperature range 35 – 65 ºC.  Weight loss method was employed in absence and presence of the inhibitor as an adsorption type in concentration range 1000 – 5000 ppm using rotating cylinder specimens. The experimental results showed that corrosion rate in absence and presence of inhibitor is increased with increasing temperature, rotational velocity and concentration of acid. It is decreased with increasing inhibitor concentration for the whole range of temperature, rotational velocity and concentrati

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Kinetic Study of the Hydrolysis of synthesized Ibuprofen Ester and its Biological Activity
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It is known that the oral administration of ibuprofen caused an irritation of stomach as a side effect due to its carboxylic moiety. Ibuprofen ester was synthesized by linking the carboxylic moiety of ibuprofen and the hydroxylic group of paracetamol to reduce its side effect. Study the kinetic hydrolysis of prepared ester was examined at different values of physiological pH (1.0, 5.8, 6.4 and 7.4) at 37 ± 0.1 of 1 hour period. Measurements of absorbance were carried out by UV-Visible spectrophotometer to follow the stability of ester, it showed Pseudo first order hydrolysis. The pH- apparent rate profiles of ester was exhibited a good stability at pH 1.0 and pH 5.8. Pharmacological activity in vivo of prepared ester was evaluated in re

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