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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
Wed Nov 22 2023
Journal Name
Drug And Chemical Toxicology
Preparation, characterization, and toxicity evaluation of microemulsion formulation containing prunetin for potential oral applications
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Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Science
Investigation of Ground Density Distributions and Charge Form Factors for 14,16,18,20,22N using Cosh Potential
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     The bound radial wave functions of Cosh potential which are the solutions to the radial part of Schrodinger equation are solved numerically and used to compute the size radii; i.e., the root-mean square proton, neutron, charge and matter radii, ground density distributions and elastic electron scattering charge form factors for nitrogen isotopes 14,16,18,20,22N. The parameters of such potential for the isotopes under study have been opted so as to regenerate the experimental last single nucleon binding energies on Fermi's level and available experimental size radii as well.

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Publication Date
Wed Feb 20 2019
Journal Name
Iraqi Journal Of Physics
Theoretical spectroscopic studies of potential energy curves and Fortran parabola for beryllium oxide molecule
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    Theoretical spectroscopic  studies of  beryllium oxide has been  carried out, potential energy curves for ground states X1Σ+ and exited states A1Π , B1Σ+ by using two functions Morse and  and Varshni compared with experimental results. The potentials of this molecule are agreement with experimental results. The Fortrat Parabola corrcponding to  and branches were determind in the range 1<J<20 for the (0-0) band. It was found that for electronic transition  A1Π- X1Σ+  the bands head lies in  branche of  Fortrat p

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Publication Date
Mon Jul 01 2024
Journal Name
Journal Of Optics
Optical and structural characteristics of carbon quantum dots manufacturing by electrochemical method
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Electrochemical method was used to prepare carbon quantum dots (CQDs). Size of matter was nature when evaluate via X-ray diffraction (XRD). A distinct peak at 2θ equal to 31.6° and three other small peaks at 38.28°, 56.41° and 66.12° were observed. The measures of Fourier Transform Infrared Spectroscopy (FTIR) showed the bonds in the transmittance spectrum are manufactured with carbon nanostructures in view. The first peaks are the O–H stretching vibration bands at (3417 and 2922) cm−1, (C–O–H at 1400, and 1317) cm−1, (C–H), (C=C), (C–O–H), (C=O), and (C–O) bonds at 2850, 1668, 1101, and 1026 cm−1 sequentially. The transmission electron microscopy (TEM) results presented that the spherical CQDs are in shape and on a

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Publication Date
Tue Mar 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Inhibition Effect of Peach Juice on Corrosion of Low Carbon Steel in Hydrochloric Acid at Different Temperatures
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The corrosion inhibition of low carbon steel in1N HCl solution in the presence of peach juice at temperature (30,40,50,and 60)°C at concentration ( 5, 10, 20, 30, 40and 50 cm3/L)were studied using weight loss and polarization techniques. Results show that the inhibition efficiency was increased with the increase of inhibitor concentration and increased with the increase of temperature up to 50ºC ,above 50ºC (i.e. at 60 ºC) the values of efficiency decreases. Activation parameters of the corrosion process such as activation energies, Ea, activation enthalpies, ΔH, and activation entropies, ΔS, were calculated. The adsorption of inhibitor follows Langmuir isotherm. Maximum inhibition efficiency obtained was a bout 91% at 50ºC in the

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Publication Date
Wed May 25 2022
Journal Name
Iraqi Journal Of Science
Corrosion - Scaling Potentially of Domestic Water Pipelines and Evaluate the Applicability of Raw Water Sources in Basrah, IRAQ
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     As a result of changes in the chemical properties of the Shatt al-Arab River, especially in the last decade, as well as the lack of rainfall and the effect of seawater intrusion into the Shatt al-Arab, this study was conducted to investigate the possible changes in the water pipelines like corrosive and scaling which Shatt al-Arab River is the source of water supply for domestic use. Domestic water samples were collected from 10 various locations in Basrah to study the water's tendency to be corrosive or form scales along the pipelines. The Langelier Index, Ryznar Index, Larson-Skold Index, and Saturation Index were used to determine the corrosivity potential of water based on physical and chemical parameters. Most domestic wate

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Publication Date
Tue Jan 11 2022
Journal Name
Iraqi Journal Of Science
Sedimentology and Lithostratigraphy of the Pila Spi Formation in Koi Sanjaq area, NE Iraq; New insight for depositional Environment and Basin Configuration
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The Pila Spi formation composed of seven lithotypes; carbonates (dolomite and
dolomitic limestone), marl, shale/claystone, red argillaceous mudstone, sandstone,
carbonate breccias and debris flow, which are arranged in repeated cycles of mixed
siliciclastic-calciturbidites in a range of gravity-flow regime in the Koi Sanjaq area.
Sedimentologic and facies evidences suggest developed marine environment for the
Pila Spi Formation. Facies analysis and associated sedimentary structures including
graded beddings decide turbidity and gravity flow regime origin of the rocks.
Marine environment is supported by the identifying glauconite and fossils types,
which is reported here for the first time rather than lagoon enviro

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
The Role of Total quality management of the environment in flexible manufacturing / exploratory study in cement factory Badush
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Abstract

  Nowadays, the world adopts a philosophy that relates to environmental conservation. This philosophy can be achieved through providing environmentally friendly products while satisfying customers' needs as well. To attain that, a new systems and programs need to be applied in a scientific manner, and total quality environmental management (TQEM) is among these concepts. The research aimed to analyze the Relationship between (TQEM) Practices and its effect on Flexible Manufacturing in Badush factory. The research sample includes managers and head of divisions at top, middle and front line management levels which were (27) working in Badush factory. To achieve the objectives of the study, the descriptive anal

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Publication Date
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
Proposed Framework for Official Document Sharing and Verification in E-government Environment Based on Blockchain Technology
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Progression in Computer networks and emerging of new technologies in this field helps to find out new protocols and frameworks that provides new computer network-based services. E-government services, a modernized version of conventional government, are created through the steady evolution of technology in addition to the growing need of societies for numerous services. Government services are deeply related to citizens’ daily lives; therefore, it is important to evolve with technological developments—it is necessary to move from the traditional methods of managing government work to cutting-edge technical approaches that improve the effectiveness of government systems for providing services to citizens. Blockchain technology is amon

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
The study of physical and chemical properties of wells water in district of Samarra
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The Study was achieved adjectives physical and chemical water wells in the district of
Samarra , where a study has 42 sample groundwater in different regions of the judiciary
randomly distributed all over the judiciary and examined in vitro.
The study showed that the quality of groundwater in the general area of study
Kipritateh punctuated Klordih water quality and other quality Bicarboonatih.
Varied the key components of groundwater in the study area in concentrations
between periods of rain and drought, especially because of the cation ion exchange processes
as well as mitigation as a result of filtering rain water and dominated the calcium ion,
followed by sodium.
As for the negative ions has dominated ion s

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