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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Tue Feb 18 2020
Journal Name
Egyptian Journal Of Chemistry
Corrosion Protection of Pure Titanium Implant in Artificial Saliva by Electro-Polymerization of Poly Eugenol
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IN this work, a titanium dental implant was modified by electro-polymerized of 4-allyl-2-methoxyphenol (Eugenol) using direct current lower than 3.5 volt. The modification of titanium dental implant was achieved to improve its corrosion resistant. Fourier transform infrared spectroscopy (FTIR) was employed to confirm the electro-polymerization of Eugenol to Poly Eugenol (PE) on pure titanium. Deposition of PE on titanium was confirmed by X-ray diffraction and was characterized by thermogravimetric analysis (TGA). The surface morphology of polymeric film were examined through scanning electron microscopy (SEM). Coated titanium by (PE) revealed a good corrosion protection efficiency even at temperature ranged (293-323)K in artificial saliva.

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Publication Date
Fri Dec 06 2019
Journal Name
Ssociation Of Arab Universities Journal Of Engineering Sciences
Application of Artificial Neural Network and GeographicalInformation System Models to Predict and Evaluate the Quality ofDiyala River Water, Iraq
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This research discusses application Artificial Neural Network (ANN) and Geographical InformationSystem (GIS) models on water quality of Diyala River using Water Quality Index (WQI). Fourteen water parameterswere used for estimating WQI: pH, Temperature, Dissolved Oxygen, Orthophosphate, Nitrate, Calcium, Magnesium,Total Hardness, Sodium, Sulphate, Chloride, Total Dissolved Solids, Electrical Conductivity and Total Alkalinity.These parameters were provided from the Water Resources Ministryfrom seven stations along the river for the period2011 to 2016. The results of WQI analysis revealed that Diyala River is good to poor at the north of Diyala provincewhile it is poor to very polluted at the south of Baghdad City. The selected parameters wer

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Publication Date
Sat Jan 13 2018
Journal Name
Journal Of Engineering
Pitting Corrosion Behavior of 304 SS and 316 SS Alloys in Aqueous Chloride and Bromide Solutions
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The importance of the present work falls on the pitting corrosion behavior investigation of 304 SS and 316 SS alloys in 3.5 wt%  of aqueous solution bearing with chloride and bromide anion  at different solutions temperature range starting from (20-50)oC due to the pitting corrosion tremendous effect on the economic, safety and materials loss due to leakage. The impact of solution temperatures on the pitting corrosion resistance at 3.5wt% (NaCl and  NaBr) solutions for the 304 SS and 316 SS has been investigated utilizing the cyclic polarization techniques at the potential range -400 to1000 mV vs. SCE at 40 mV/sec scan rate followed by the surface characterization employing Scanning Electron&nbs

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Publication Date
Sat Jan 01 2022
Journal Name
Geotechnical Engineering And Sustainable Construction
Stability and Seismic Performance of Tall Steel Structures with Hybrid Energy Absorbers Including P-Delta Effect
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Publication Date
Tue Dec 06 2016
Journal Name
Chalcogenide Letters
THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specificall

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Publication Date
Tue Jan 18 2022
Journal Name
Materials Science Forum
The Effect of Tidal Energies on the Materials Properties of the Soil at Southern Mesopotamia
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The materials of soil were affected by multi reasons; such as human activities, floods, tidal waves, ... etc. The change of the soil contents could be measured through different indexes; such as electric conductivities, salinity, concentration of the heavy elements, and concentration of essential elements ... etc. The land cover is affected by natural influences, like tidal energy, which plays a negative role in the salinization of land adjacent to the coasts, causing a problem for soils in all its details represented in changing of the dissolved elements in soil. One of the most important natural factors that cause soil salinity is human activity in all its forms, and one of the most important causes of salinity is the phenomenon o

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Publication Date
Wed Jun 26 2024
Journal Name
Iraqi Journal Of Agricultural Sciences
ANTIBACTERIAL AND ANTIOXIDANT ACTIVITIES OF PHENOLIC COMPOUNDS FROM MYRTUS COMMUNIS CALLUS
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This study was aimed to evaluate atotal phenolic content, antibacterial activity, and antioxidant activity of M. communis callus extracts were evaluated. Callus induction in general Murashige and Skoog (MS) media is completed by the Benzil adenine's unique knowledge of callus formation. A well diffusion experiment was used to examine antibacterial interest in Staphylococcus aureus, Escherichia coli, Klebsiella pneumonia, and Pseudomonas aeruginosa. The DPPH radical scavenging activity test was used to measure antioxidant activity. FTIR and HPLC have been used to pinpoint the presence of polyphenol compounds in calluses. The total phenol content of plant leaves extract (0.1, 0.5, and 1) mg/ml was 42.12, 94.08, and 189 mg of Gallic ac

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Publication Date
Sun Dec 20 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis, Characterization and Biological Activity of New Compounds Derived from Dapsone
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New derivatives of the anti-inflammatory, leprostatic drug dapsone 4 are synthesized, characterized and biologically screened by the treating the drug dapsone with chloroacetyl chloride in the presence of base. Both amino groups are acylated to give compound 6. The symmetrical acylated product then treated with Phenol, N-Acetyl-p-aminophenol, p-Chlorophenol, m-Chlorophenol, o-Hydroxybezoic acid and m-Hydroxybezoic acid to give compounds 8(a-f). The antimicrobial activity was tested for the synthesized compounds; activates were good compared to the parent drug. All the new compounds have scanned for their biological activities toward gram ‒ve and gram +ve (M. tuberculosis, S. pneumoniae, E. coli and P. mirabilis) bacteria, the synthesized

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Publication Date
Fri Jan 30 2015
Journal Name
Journal Of The College Of Basic Education
Synthesis and Characterization of New Oxazepines Compounds Derived From D- Galactose
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New Schiff bases derived from D-galactose were synthesized by condensation of aldehyde (1,2:3,4-Di-O-isopropylidene-6-carboxaldehyde-α-D-galactopyranose) with different aromatic amines such as (4-bromo, 3-hydroxy, 4-iodo, 4-methoxy) aniline in dry benzene using glacial acetic acid as a catalyst. These compounds were converted to oxazepine derivatives by addition reaction with maleic anhydride in dry benzene as a solvent. The structures of the synthesized compounds have been characterized by elemental analysis, FTIR spectra, some of them by using 1HNMR spectra and measurement of its physical properties.

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