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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 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
Mon Feb 01 2016
Journal Name
International Journal Of Applied Mathematics & Statistical Sciences
Topological Structures Using Mixed Degree Systems in Graph Theory
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This paper is concerned with introducing and studying the M-space by using the mixed degree systems which are the core concept in this paper. The necessary and sufficient condition for the equivalence of two reflexive M-spaces is super imposed. In addition, the m-derived graphs, m-open graphs, m-closed graphs, m-interior operators, m-closure operators and M-subspace are introduced. From an M-space, a unique supratopological space is introduced. Furthermore, the m-continuous (m-open and m-closed) functions are defined and the fundamental theorem of the m-continuity is provided. Finally, the m-homeomorphism is defined and some of its properties are investigated.

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Publication Date
Fri May 05 2023
Journal Name
Mathematica Montisnigri
CUBIC INTUITIONISTIC STRUCTURES OF A SEMIGROUP IN KU-ALGEBRA
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An intuitionistic fuzzy set was exhibited by Atanassov in 1986 as a generalization of the fuzzy set. So, we introduce cubic intuitionistic structures on a KU-semigroup as a generalization of the fuzzy set of a KU-semigroup. A cubic intuitionistic k-ideal and some related properties are introduced. Also, a few characterizations of a cubic intuitionistic k-ideal are discussed and new cubic intuitionistic fuzzy sets in a KU-semigroup are defined.

Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Succession of Urban Structures of the City of Baghdad
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The research shed light on the historic evolution of Baghdad through its long, expansive history. The starting point focuses on the geographic characteristics, and the nature of its habitation, prior to laying the circular plan of Baghdad. Then the research proceeds to cover the stage of building the round city of Baghdad. The research continue to cover the expansion and sequential growth across the banks of Tigris river.
A concentrated attention is devoted to analyses the morphological, geographical and above all the makeup of present day city of Baghdad, pinpointing the apathetic plans, decisions, and actions which completely disfigured the image, and tradition of the old city of Baghdad, behind the delusive slogans of “comprehens

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Narrative Structures in Abu AL– Hassan AL- Shushtary Poetry
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The Al-Shishtary is considered one of the well-known Andalus poets. His poetry represents a flood of kind emotions, springs from the sincere sources of Divine Love, and this is what we felt in his life and his literary prestige. He was a poet who was familiar withthe art of his timeknowsthe oldand popularintellectual assets ofIslamicSciencesof Sharee'a. This wide culture, which he had, is available to him through his many travels between the coasts of Syria, Egypt and others ... to become Imam of the religion way known as(Al-Shishtariyah)resonatedin the hearts ofthe general publicespecially the poor people. This showshis smoothand influential styleand his humanitarian andsimple words which resonate in the hearts of his followers, therefo

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Publication Date
Wed Mar 29 2023
Journal Name
Journal Of Optics
Enhancement of photodetector biased of ZnO nanoparticles/poly-TPD organic material by PEDOT PSS layer
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Publication Date
Fri Oct 16 2020
Journal Name
Solid State Technology
Study and Investigation of Transition Rate at Metal–Organic Semiconductor Interfaces
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In this paper,we focus on the investigated and studied of transition rate in metal/organic semiconductor interface due to quantum postulate and continuum transition theory. A theoretical  model has been used to estimate  the transition rate cross the interface through estimation many parameters such that ;transition energy  ,driving electronic energy U(eV) ,Potential barrier ,electronic coupling  ,semiconductor volume ,density ,metal work function ,electronic affinity and temperature T. The transition energy  is critical facter of charge transfer through the interfaces of metal organic films device and itscontrol of charge injection and transport cross interface. However,the potential at interfa

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Publication Date
Thu Jun 15 2023
Journal Name
International Journal Of Nanoscience
Fabrication and Enhancement of Organic Photodetectors Based on Iron Phthalocyanine Films
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Iron–phthalocyanine (FePc) organic photoconductive detector was fabricated using pulsed laser deposition (PLD) technique to work in ultraviolet (UV) and visible regions. The organic semiconductor material (iron phthalocyanine) was deposited on n-type silicon wafer (Si) substrates at different thicknesses (100, 200 and 300) nm. FePc organic photoconductive detector has been improved by two methods: the first is to manufacture the detector on PSi substrates, and the second is by coating the detector with polyamide–nylon polymer to enhance the photoconductivity of the FePc detector. The current–voltage (I–V) characteristics, responsivity, photocurrent gain, response time and the quantum efficiency of the fabricated photoconduc

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Publication Date
Wed Dec 15 2021
Journal Name
Journal Of Baghdad College Of Dentistry
Root and Root Canal Morphology: Study Methods and Classifications
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Background: Morphology of the root canal system is divergent and unpredictable, and rather linked to clinical complications, which directly affect the treatment outcome. This objective necessitates continuous informative update of the effective clinical and laboratory methods for identifying this anatomy, and classification systems suitable for communication and interpretation in different situations. Data: Only electronic published papers were searched within this review. Sources: “PubMed” website was the only source used to search for data by using the following keywords "root", "canal", "morphology", "classification". Study selection: 153 most relevant papers to the topic were selected, especially the original articles and review pa

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