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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
Thu Apr 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Requirements for the Application of IFRS 17 in the Iraqi Environment
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This research aims to address the most recent international standard in the field of insurance contracts, the International Financial Reporting Standard (IFRS17) and the theoretical framework of the standard in addition to the most important characteristics of the standard (IFRS17), as well as to identify the paragraphs of the modern standard, with the challenges its application in general and the use of the approach (inputs - operations - outputs) to present the challenges of its application in the Iraqi environment and specifically in the environment of Iraqi insurance sector companies (government), the research is based on the main premise that the identification of the requirements for the application of the International Fin

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Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
Dithiocarbamates derivatives as anticancer agents: A Review
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Publication Date
Mon Jul 01 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
Study the Effect of Cyperus Rotundus Extracted as Mouthwash on the Corrosion of Dental Amalgam
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Many extracted material were used as mouthwash to settle different kinds of oral fungi and bacteria. In this study an extractive of Cyperus rotundus plant E.C.R. which is very active as a mouthwash, was used in concentration range (10-25) ppm in artificial saliva at pH=6.4 and temperature range (288-318) K, to study it’s inhibitory effect on the corrosion of dental amalgam. Potentiostatic and cyclic polarization were used to follow this study. The presence of E.C.R. lead to shift the corrosion potential to the active direction and decreased the corrosion rate to about 98.87%, the inhibition action of E.C.R. resulting from the adsorption of C.R.E. layer between amalgam and saliva as FTIR spectrums shows, where the variety of FTIR adsorptio

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Publication Date
Fri Jan 13 2023
Journal Name
World Academy Of Sciences Journal
Potential effects of miR‑146 expression in relation to malondialdehyde as a biomarker for oxidative damage in patients with breast cancer
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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Synthesis of gamma biguanides butyric acid analogues as HDAC inhibitors and studying their cytotoxic activity
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Publication Date
Wed Jan 02 2019
Journal Name
Pramana
The description of quantum dielectric function for insulators over Bethe surface
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Publication Date
Tue Dec 30 2014
Journal Name
International Journal Of Medicine And Pharmaceutical Sciences (ijmps)
YIELDS CALCULATIONS FOR POSITRON EMISSION TOMOGRAPHY (PET) FOR NON-STANDARD RADIONUCLIDE
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The PET scans provide images that pinpoint the anatomic location of abnormal metabolic activity within the body. A radionuclide suitable for labeling a wide range of radiopharmaceuticals for positron emission tomography imaging is used also for local therapy of tumors. Among the possible methods for cyclotron production of radionuclide used in PET. We investigate the proton irradiation to produce the standard radionuclide (15O, 11C,1 3N, 18F) and some non-standard Radionuclide (76Br,124I,60Cu,66Ga,86Y and 89Zr). The total integral yield based on the main published and approved experimental results of excitation functions were calculated.

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Publication Date
Tue Nov 20 2012
Journal Name
J. Of University Of Anbar For Pure Science
Laser Processing For Nanoscale Size Quantum Wires of AlGaAs/GaAs
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In this work we investigate and calculate theoretically the variation in a number of optoelectronic properties of AlGaAs/GaAs quantum wire laser, with emphasis on the effect of wire radius on the confinement factor, density of states and gain factor have been calculated. It is found that there exist a critical wire radius (rc) under which the confinement of carriers are very weak. Whereas, above rc the confinement factor and hence the gain increase with increasing the wire radius.

Publication Date
Thu May 17 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Two Derivative Spectrophotometric Methods for the Simultaneous Determination of 4-AminoAntipyrine in Presence of Its Acidic Products
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    Simple, economic and sensitive mathematical spectrophotometric methods were developed for the estimation 4-aminoantipyrine in presence of its acidic product. The estimation of binary mixture 4-aminoantipyrine and its acidic product was achieved by first derivative and second derivative spectrophotometric methods by applying zero-crossing at (valley 255.9nm and 234.5nm) for 4-aminoantipyrine and (peak 243.3 nm and 227.3nm) for acidic product. The value of  coefficient of determination  for the liner  graphs were  not less than 0.996 and the recovery percentage were found to be in the range from 96.555 to 102.160. Normal ratio spectrophotometric method 0DD was used 50 mg/l acidic product as a divisor

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Publication Date
Wed Sep 12 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Two Derivative Spectrophotometric Methods for the Simultaneous Determination of 4-AminoAntipyrine in Presence of Its Acidic Products
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Simple, economic and sensitive mathematical spectrophotometric methods were developed for the estimation 4-aminoantipyrine in presence of its acidic product. The estimation of binary mixture 4-aminoantipyrine and its acidic product was achieved by first derivative and second derivative spectrophotometric methods by applying zero-crossing at (valley 255.9nm and 234.5nm) for 4-aminoantipyrine and (peak 243.3 nm and 227.3nm) for acidic product. The value of coefficient of determination for the liner graphs were not less than 0.996 and the recovery percentage were found to be in the range from 96.555 to 102.160. Normal ratio spectrophotometric method 0DD was used 50 mg/l acidic product as a divisor and then measured at 299.9 nm with correlat

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