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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
Wed Jan 11 2017
Journal Name
Journal: Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of some Metal Complexes with (3Z ,5Z, 8Z)-2-azido-8-[azido(3Z,5Z)-2-azido-2,6- bis(azidocarbonyl)-8,9-dihydro-2H-1,7-dioxa-3,4,5- triazonine-9-yl]methyl]-9-[(1-azido-1-hydroxy)methyl]-2H1,7-dioxa-3,4,5-triazonine – 2,6 – dicarbonylazide(L-AZ) .
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The reaction of LAs-Cl8 : [ (2,2- (1-(3,4-bis(carboxylicdichloromethoxy)-5-oxo-2,5- dihydrofuran-2-yl)ethane – 1,2-diyl)bis(2,2-dichloroacetic acid)]with sodium azide in ethanol with drops of distilled water has been investigated . The new product L-AZ :(3Z ,5Z,8Z)-2- azido-8-[azido(3Z,5Z)-2-azido-2,6-bis(azidocarbonyl)-8,9-dihydro-2H-1,7-dioxa-3,4,5- triazonine-9-yl]methyl]-9-[(1-azido-1-hydroxy)methyl]-2H-1,7-dioxa-3,4,5-triazonine – 2,6 – dicarbonylazide was isolated and characterized by elemental analysis (C.H.N) , 1H-NMR , Mass spectrum and Fourier transform infrared spectrophotometer (FT-IR) . The reaction of the L-AZ withM+n: [ ( VO(II) , Cr(III) ,Mn(II) , Co(II) , Ni(II) , Cu(II) , Zn(II) , Cd(II) and Hg(II)] has been i

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Publication Date
Mon Jan 13 2025
Journal Name
Al–bahith Al–a'alami
Foreign Series in the Kurdish Satellite Channels and Their Role in the Development of Awareness among Young People in the Kurdistan Region (Korean Series as a Model) (A Field Study on a Sample of Students of the Institute of Fine Arts in the City of Sulay
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The dubbing process for the Foreign Dramas by the Kurdish language became a serious phenomenon in the Kurdish satellite TV, especially in the past few years. It attracted a wide audience, especially young adolescents. And prepared by some breakthrough hostile to Kurdish culture and value coordinated by others remedy for the structural gaps and lapses have, as a result of climate which is brought into existence globalization and secretions variety dimensional, saturated value and cognitive effects bearing a strong identity of its elements. From here, the problem of this research is the ambiguity of their role in a series of developmental processes Kurdish awareness of young people and the extent of the impact that caused it.

This

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Publication Date
Tue Jan 01 2013
Journal Name
Photonics & Lasers In Medicine
The assessment of pathological changes in cerebral blood flow in hypertensive rats with stress-induced intracranial hemorrhage using Doppler OCT: Particularities of arterial and venous alterations/Die Beurteilung von pathologischen Veränderungen der Hirndurchblutung bei hypertensiven Ratten mit Stress-induzierten intrakraniellen Blutungen mittels Doppler-OCT: Besonderheiten von arteriellen und venösen Veränderungen
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Abstract<p>Hemorrhagic insult is a major source of morbidity and mortality in both adults and newborn babies in the developed countries. The mechanisms underlying the non-traumatic rupture of cerebral vessels are not fully clear, but there is strong evidence that stress, which is associated with an increase in arterial blood pressure, plays a crucial role in the development of acute intracranial hemorrhage (ICH), and alterations in cerebral blood flow (CBF) may contribute to the pathogenesis of ICH. The problem is that there are no effective diagnostic methods that allow for a prognosis of risk to be made for the development of ICH. Therefore, quantitative assessment of CBF may significantly advance the underst</p> ... Show More
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Publication Date
Sun Jan 02 2022
Journal Name
Journal Of The College Of Languages (jcl)
The Role Of Historical Memory In Promoting The Concept Of Belonging To The Homeland In A Novel "Mazurka For Two Dead Men" Of The Spanish Novelist Camilo Jose Cela: El Papel De La Memoria Histórica En El Apoyo Del Concepto De Pertenencia A La Patria , En La Novela “Mazurca Para Dos Muertos”, De Camilo José Cela
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       The present study discusses the significant role of the historical memory in all the Spanish society aspects of life. When a novelist takes the role and puts on the mask of one of the novel’s protagonists or hidden characters, his memory of the events becomes the keywords of accessing the close-knit fabric of society and sheds lights on deteriorating social conceptions in  a backwards social reality that rejects all new progressive ideas and  modernity. Through concentrating on the society flawing aspects and employing everything of his stored memory, the author uses sarcasm to criticize and change such old deteriorating reality conceptions.   

   &nbs

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Publication Date
Thu Oct 01 2015
Journal Name
Journal Of Nanoelectronics And Optoelectronics
Hypothetical Design of Carbon Nanotube Materials Based on [8]Circulene
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B3LYP/6-31G, DFT method was applied to hypothetical study the design of six carbon nanotube materials based on [8]circulene, through the use of cyclic polymerization of two and three molecules of [8]circulene. Optimized structures of [8]circulene have saddle-shaped. Design of six carbon nanotubes reactions were done by thermodynamically calculating (Δ S, Δ G and Δ H) and the stability of these hypothetical nanotubes depending on the value of HOMO energy level. Nanotubes obtained have the most efficient gap energy, making them potentially useful for solar cell applications.

Publication Date
Thu Apr 06 2023
Journal Name
Materials Science Forum
Study of the Effect of Ce &lt;sup&gt;3+&lt;/sup&gt; on the Gas Sensitivity and Magnetic Properties of Cu&lt;sub&gt;x&lt;/sub&gt;Ce&lt;sub&gt;0.3-X&lt;/sub&gt;Ni&lt;sub&gt;0.7&lt;/sub&gt;Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt; Ferrite Nanoparticles
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This study includes the preparation of the ferrite nanoparticles CuxCe0.3-XNi0.7Fe2O4 (where: x = 0, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3) using the sol-gel (auto combustion) method, and citric acid was used as a fuel for combustion. The results of the tests conducted by X-ray diffraction (XRD), emitting-field scanning electron microscopy (FE-SEM), energy-dispersive X-ray analyzer (EDX), and Vibration Sample Magnetic Device (VSM) showed that the compound has a face-centered cubic structure, and the lattice constant is increased with increasing Cu ion. On the other hand, the compound has apparent porosity and spherical particles, and t

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Publication Date
Tue Jun 30 2020
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
EFFICIENCY EVALUATION OF ALKALOIDS FROM POMEGRANATE (Punica granatum) PEELS TOWARDS SOME PATHOGENIC FUNGI OF HUMAN: EFFICIENCY EVALUATION OF ALKALOIDS FROM POMEGRANATE (Punica granatum) PEELS TOWARDS SOME PATHOGENIC FUNGI OF HUMAN
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This study focused on the role and importance of alkaloid compounds in Punica granatum peels which is one of many wide distribution medicinal fruits. Two kinds of pathogenic fungi were isolated from patients in Baghdad to be tested, also a type of extracts was prepared, alkaloids were isolated and partially purified and detected by two ways, a classic depended technique also used for determine these alkaloids, results showed an observed differences among extracts or treatments towards the fungi samples. So this study was one of the scientific applications to find natural alternative compounds that inhibit the growth of several pathogenic organisms that cause dangers and harms for human health.

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
The antibacterial effect of silver nanoparticles on some bacterial pathogens
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Nanoparticles are a special group of materials with unique features and extensive applications in diverse fields. The use of nanoparticles of some metals is a viable solution to stop infectious diseases due to the antimicrobial properties of these nanoparticles. The present work demonstrates the effect of silver nanoparticles (AgNPs) on the antibacterial activity of four different antibiotics (amoxicillin, ceftriaxone, chloramphenicol, and penicillin) against eleven Gram-positive and Gram-negative isolates. Disk diffusion method was used to determine the antibacterial activity of various classes of antibiotics in the absence and presence of sub-inhibitory silver nanoparticles of concentration (80 microgram/ml). A synergistic effect was o

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Publication Date
Mon Dec 26 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
ESTIMATION OF THE CHEMICAL COMPONENTS OF WASTES PRESSED GRAPES A STUDY THE EFFECT OF THERMAL EXTRACTS TRANSACTIONS IN INHIBITING THE GROWT OF MICROORGANISMS.: ESTIMATION OF THE CHEMICAL COMPONENTS OF WASTES PRESSED GRAPES A STUDY THE EFFECT OF THERMAL EXTRACTS TRANSACTIONS IN INHIBITING THE GROWT OF MICROORGANISMS.
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The chemical composition of wastes of pressed grapes and found that the main components of wastes of pressed grapes, represented by the percentage of moisture was 6.47%, and the proportions are 3.71%. Either carbohydrates amounted to 85.77 %, either in fat models using petroleum ether Petroleum ether) was the increase of 0.27%. estimated the percentage of ash in the sampls was 3.78%, either fiber reached 69.47 %,, in addition to the test extracts towards the growth of seven types of bacteria, which included Bacillus subtilis, Bacillus cereus, Bacillus stearothermophilus, Escherishia coli, Staphylococcus aureus, Salmonella typhimurium and Pseudomonas fluorescens and yeast Candida albicans and Kluyveromyces marxianus, ( diffusion method ).

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
First principles calculations of Al AsxP1-x ternary nanocrystal alloying composition
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III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method (LUC). The dimension of crystal is found around (1.56 – 2.24) nm at a function of increasing the sizes (8, 16, 54, 64) with different concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) respectively. Gaussian 03 code program has been used throughout this study to calculate some of the physical properties such as the electronic properties energy gap, lattice constant, valence and conduction band as well as density of state. Re

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